(4-pentylcyclohexyl) 4-phenylbenzoate

C24H30O2 — CID 174910448

IUPAC(4-pentylcyclohexyl) 4-phenylbenzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C24H30O2/c1-2-3-5-8-19-11-17-23(18-12-19)26-24(25)22-15-13-21(14-16-22)20-9-6-4-7-10-20/h4,6-7,9-10,13-16,19,23H,2-3,5,8,11-12,17-18H2,1H3
InChIKeyJZBYIYRSWBLUBC-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.65
Rot. Bonds7

About (4-pentylcyclohexyl) 4-phenylbenzoate

(4-pentylcyclohexyl) 4-phenylbenzoate (PubChem CID 174910448) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-phenylbenzoate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-phenylbenzoate
PubChem CID174910448
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(4-pentylcyclohexyl) 4-phenylbenzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C24H30O2/c1-2-3-5-8-19-11-17-23(18-12-19)26-24(25)22-15-13-21(14-16-22)20-9-6-4-7-10-20/h4,6-7,9-10,13-16,19,23H,2-3,5,8,11-12,17-18H2,1H3
InChIKeyJZBYIYRSWBLUBC-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
2-[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl]-4-octoxybenzoic acid
CID 158622052
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
CID 19846828
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl] 4-methylbenzoate
CID 18657525
2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate
CID 145412026

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 4-phenylbenzoate?
The IUPAC name of (4-pentylcyclohexyl) 4-phenylbenzoate (CID 174910448) is (4-pentylcyclohexyl) 4-phenylbenzoate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-phenylbenzoate?
The canonical SMILES for (4-pentylcyclohexyl) 4-phenylbenzoate is CCCCCC1CCC(OC(=O)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-phenylbenzoate?
The InChIKey is JZBYIYRSWBLUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-2-3-5-8-19-11-17-23(18-12-19)26-24(25)22-15-13-21(14-16-22)20-9-6-4-7-10-20/h4,6-7,9-10,13-16,19,23H,2-3,5,8,11-12,17-18H2,1H3.
What are the key properties of (4-pentylcyclohexyl) 4-phenylbenzoate?
(4-pentylcyclohexyl) 4-phenylbenzoate has a molecular weight of 350.50 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-phenylbenzoate is sourced from PubChem (CID 174910448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).