ContaminantDB: 2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5,?-diyl)bis(methylene) ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:53:40 UTC

Update Date

2016-11-09 01:14:33 UTC

Accession Number

CHEM012330

Identification

Common Name

2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5,?-diyl)bis(methylene) ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tricyclodecanedimethanol diacrylic acid	Generator
{8-[(prop-2-enoyloxy)methyl]tricyclo[5.2.1.0²,⁶]decan-3-yl}methyl prop-2-enoic acid	Generator

Chemical Formula

C₁₈H₂₄O₄

Average Molecular Mass

304.386 g/mol

Monoisotopic Mass

304.167 g/mol

CAS Registry Number

42594-17-2

IUPAC Name

{8-[(prop-2-enoyloxy)methyl]tricyclo[5.2.1.0²,⁶]decan-3-yl}methyl prop-2-enoate

Traditional Name

{8-[(prop-2-enoyloxy)methyl]tricyclo[5.2.1.0²,⁶]decan-3-yl}methyl prop-2-enoate

SMILES

C=CC(=O)OCC1CCC2C3CC(CC3COC(=O)C=C)C12

InChI Identifier

InChI=1S/C18H24O4/c1-3-16(19)21-9-11-5-6-14-15-8-12(18(11)14)7-13(15)10-22-17(20)4-2/h3-4,11-15,18H,1-2,5-10H2

InChI Key

VEBCLRKUSAGCDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

11-noriridane monoterpenoid
Acrylic acid ester
Dicarboxylic acid or derivatives
Acrylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0048 g/L	ALOGPS
logP	2.84	ALOGPS
logP	3.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	82.6 m³·mol⁻¹	ChemAxon
Polarizability	33.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-3394000000-1bbdba1dd755a11018fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bu0-8980000000-0849e6aafdb6f0f63afc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-26aff61b331dceca5616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9058000000-a105aa28f0d99752f893	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-9141000000-3d5bc08fd8157302beaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uk9-9110000000-e82cd1e05dbe68978d14	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3036974

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5,?-diyl)bis(methylene) ester (CHEM012330)

Structure for CHEM012330: 2-Propenoic acid, (octahydro-4,7-methano-1H-indene-5,?-diyl)bis(methylene) ester