Mrv1652305261923552D          

 15 15  0  0  0  0            999 V2000
 9997.7013 9999.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4167 9999.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1324 9999.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8466 9999.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5627 9999.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2789 9999.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9931 9999.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4167 9998.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1324 9997.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9833 9999.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2690 9999.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5545 9999.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5545 9998.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2689 9997.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9833 9998.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003864

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C(C=O)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-

> <INCHI_KEY>
HMKKIXGYKWDQSV-KAMYIIQDSA-N

> <FORMULA>
C14H18O

> <MOLECULAR_WEIGHT>
202.2921

> <EXACT_MASS>
202.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.626814872604207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(phenylmethylidene)heptanal

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.151295157

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.494005820133316

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
64.89560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl cinnamic aldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4908

> <NAME>
2-Pentyl-3-phenyl-2-propenal

> <CAS>
122-40-7

> <SYNONYMS>
(2Z)-2-benzylideneheptanal; (2Z)-2-Pentyl-3-phenyl-2-propenal; 2-(Phenylmethylene)-Heptanal; 2-(Phenylmethylene)-heptanal; 2-(Phenylmethylene)heptanal; 2-(Phenylmethylene)heptanal, 9CI; 2-(phenylmethylidene)heptanal; 2-Benzylidene-Heptanal; 2-Benzylideneheptanal; 2-Pentylcinnamaldehyde; 2-Propenal, 3-phenyl-, monopentyl deriv; 2-Propenal, 3-phenyl-, monopentyl deriv.; a-Amylcinnamaldehyde; a-Pentyl-b-phenylacrolein; a-Pentylcinnamaldehyde, 8CI; alpha-Amyl cinnamaldehyde; alpha-Amyl-alpha-amylcinnamaldehyde; alpha-Amyl-beta-phenylacrolein; alpha-Amylcinnamaldehyde; ALPHA-AMYLCINNAMALDEHYDE; alpha-Amylcinnamic aldehyde; alpha-Amylcinnamicaldehyde; alpha-N-Amylcinnamaldehyde; alpha-N-Amylcinnamic aldehyde; alpha-Pentyl-beta-phenylacrolein; alpha-Pentyl-Cinnamaldehyde; alpha-Pentylcinnamaldehyde; Amyl cinnamal; Amyl cinnamic aldehyde; Amylcinnamal; Amylcinnamaldehyde; Amylcinnamic acid aldehyde; Amylcinnamic aldehyde; FEMA 2061; Flomine; Heptanal, 2-(phenylmethylene); Heptanal, 2-(phenylmethylene)-, (2E)-; Jasmal; Jasminal; Jasminaldehyde; Jasmine aldehyde; Pentylcinnamaldehyde

> <TYPES>
Organic Compound; Aldehyde; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound

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