ContaminantDB: (1alpha,6alpha,7alphaH)-2,4(15)-Copadiene

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:54:15 UTC

Update Date

2016-11-09 01:19:04 UTC

Accession Number

CHEM030454

Identification

Common Name

(1alpha,6alpha,7alphaH)-2,4(15)-Copadiene

Class

Small Molecule

Description

Constituent of the essential oil of Cyperus rotundus (nutgrass). (1alpha,6alpha,7alphaH)-2,4(15)-Copadiene is found in root vegetables.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(1a,6a,7AlphaH)-2,4(15)-copadiene	Generator
(1Α,6α,7alphah)-2,4(15)-copadiene	Generator
Copadiene	HMDB

Chemical Formula

C₁₅H₂₂

Average Molecular Mass

202.335 g/mol

Monoisotopic Mass

202.172 g/mol

CAS Registry Number

27597-38-2

IUPAC Name

1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]dec-3-ene

Traditional Name

8-isopropyl-1-methyl-5-methylidenetricyclo[4.4.0.0²,⁷]dec-3-ene

SMILES

CC(C)C1CCC2(C)C3C=CC(=C)C2C13

InChI Identifier

InChI=1S/C15H22/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5-6,9,11-14H,3,7-8H2,1-2,4H3

InChI Key

ADVJSMBYHNLAGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Copaane sesquiterpenoid
Sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
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	0.0021 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.78	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.81 m³·mol⁻¹	ChemAxon
Polarizability	25.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-5910000000-d98fddbd5ad1074303c8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-e892ded259f3772aef0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0390000000-88d8406a16d4d660ba49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0910000000-bef73bda089d695579f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-e3d685fd2a065706469e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-a2827f3969ccba47d8a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-0930000000-325719f5222fa7b6b543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0090000000-0b1ac00c3b3c6c0a73b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-b6ae11d8f1342b2de6f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-90249a14d4f2a9873b99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-2910000000-b330e505692067677bf4	Spectrum