(2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid

C27H40O2 — CID 172745515

IUPAC(2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid
SMILESCCC/C=C/C=C(/C(=O)O)c1ccc(C2CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C27H40O2/c1-3-5-7-9-10-12-22-14-16-23(17-15-22)24-18-20-25(21-19-24)26(27(28)29)13-11-8-6-4-2/h8,11,13,18-23H,3-7,9-10,12,14-17H2,1-2H3,(H,28,29)/b11-8+,26-13+
InChIKeyJQYYHFAUYSSWHP-PGYBVBNBSA-N
MW396.62 g/mol
LogP8.15
Rot. Bonds12

About (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid

(2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid (PubChem CID 172745515) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid
PubChem CID172745515
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name(2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid
SMILESCCC/C=C/C=C(/C(=O)O)c1ccc(C2CCC(CCCCCCC)CC2)cc1
InChIInChI=1S/C27H40O2/c1-3-5-7-9-10-12-22-14-16-23(17-15-22)24-18-20-25(21-19-24)26(27(28)29)13-11-8-6-4-2/h8,11,13,18-23H,3-7,9-10,12,14-17H2,1-2H3,(H,28,29)/b11-8+,26-13+
InChIKeyJQYYHFAUYSSWHP-PGYBVBNBSA-N
XLogP8.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
2-deuterio-4-(4-pentylcyclohexyl)benzamide
CID 175768755
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid (CID 172745515) is (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid is CCC/C=C/C=C(/C(=O)O)c1ccc(C2CCC(CCCCCCC)CC2)cc1.
What is the InChIKey of (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid?
The InChIKey is JQYYHFAUYSSWHP-PGYBVBNBSA-N. The full InChI is InChI=1S/C27H40O2/c1-3-5-7-9-10-12-22-14-16-23(17-15-22)24-18-20-25(21-19-24)26(27(28)29)13-11-8-6-4-2/h8,11,13,18-23H,3-7,9-10,12,14-17H2,1-2H3,(H,28,29)/b11-8+,26-13+.
What are the key properties of (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid?
(2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid has a molecular weight of 396.62 g/mol, XLogP of 8.15, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid is sourced from PubChem (CID 172745515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).