4-(4-heptylcyclohexyl)benzoic acid

C20H30O2 — CID 12700035

IUPAC4-(4-heptylcyclohexyl)benzoic acid
SMILESCCCCCCCC1CCC(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h12-17H,2-11H2,1H3,(H,21,22)
InChIKeyRHHMSVOVPSNAEC-UHFFFAOYSA-N
MW302.46 g/mol
LogP6.02
Rot. Bonds8

About 4-(4-heptylcyclohexyl)benzoic acid

4-(4-heptylcyclohexyl)benzoic acid (PubChem CID 12700035) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-(4-heptylcyclohexyl)benzoic acid.

Molecular Properties

Compound Name4-(4-heptylcyclohexyl)benzoic acid
PubChem CID12700035
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4-(4-heptylcyclohexyl)benzoic acid
SMILESCCCCCCCC1CCC(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H30O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h12-17H,2-11H2,1H3,(H,21,22)
InChIKeyRHHMSVOVPSNAEC-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
(2E,4E)-2-[4-(4-heptylcyclohexyl)phenyl]octa-2,4-dienoic acid
CID 172745515

Frequently Asked Questions

What is the IUPAC name of 4-(4-heptylcyclohexyl)benzoic acid?
The IUPAC name of 4-(4-heptylcyclohexyl)benzoic acid (CID 12700035) is 4-(4-heptylcyclohexyl)benzoic acid.
What is the SMILES notation for 4-(4-heptylcyclohexyl)benzoic acid?
The canonical SMILES for 4-(4-heptylcyclohexyl)benzoic acid is CCCCCCCC1CCC(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-(4-heptylcyclohexyl)benzoic acid?
The InChIKey is RHHMSVOVPSNAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h12-17H,2-11H2,1H3,(H,21,22).
What are the key properties of 4-(4-heptylcyclohexyl)benzoic acid?
4-(4-heptylcyclohexyl)benzoic acid has a molecular weight of 302.46 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptylcyclohexyl)benzoic acid is sourced from PubChem (CID 12700035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).