[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate

C32H46O2 — CID 57221787

IUPAC[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
SMILESCCCCCCCC1(c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)CCCCC1
InChIInChI=1S/C32H46O2/c1-3-5-7-9-12-24-32(25-13-10-14-26-32)29-20-22-30(23-21-29)34-31(33)28-18-16-27(17-19-28)15-11-8-6-4-2/h16-23H,3-15,24-26H2,1-2H3
InChIKeyMKFHXSVNFXTZPS-UHFFFAOYSA-N
MW462.72 g/mol
LogP9.59
Rot. Bonds14

About [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate

[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate (PubChem CID 57221787) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate.

Molecular Properties

Compound Name[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
PubChem CID57221787
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
SMILESCCCCCCCC1(c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)CCCCC1
InChIInChI=1S/C32H46O2/c1-3-5-7-9-12-24-32(25-13-10-14-26-32)29-20-22-30(23-21-29)34-31(33)28-18-16-27(17-19-28)15-11-8-6-4-2/h16-23H,3-15,24-26H2,1-2H3
InChIKeyMKFHXSVNFXTZPS-UHFFFAOYSA-N
XLogP9.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165

Frequently Asked Questions

What is the IUPAC name of [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate?
The IUPAC name of [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate (CID 57221787) is [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate.
What is the SMILES notation for [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate?
The canonical SMILES for [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate is CCCCCCCC1(c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)CCCCC1.
What is the InChIKey of [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate?
The InChIKey is MKFHXSVNFXTZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-3-5-7-9-12-24-32(25-13-10-14-26-32)29-20-22-30(23-21-29)34-31(33)28-18-16-27(17-19-28)15-11-8-6-4-2/h16-23H,3-15,24-26H2,1-2H3.
What are the key properties of [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate?
[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate has a molecular weight of 462.72 g/mol, XLogP of 9.59, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate is sourced from PubChem (CID 57221787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).