[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate

C31H44O2 — CID 23334690

IUPAC[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
SMILESCCCCCCCCC1CCC(c2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)CC1
InChIInChI=1S/C31H44O2/c1-3-5-7-8-9-10-12-26-13-17-27(18-14-26)28-21-23-30(24-22-28)33-31(32)29-19-15-25(16-20-29)11-6-4-2/h15-16,19-24,26-27H,3-14,17-18H2,1-2H3
InChIKeyMJTAFZZXOUJCOV-UHFFFAOYSA-N
MW448.69 g/mol
LogP9.27
Rot. Bonds13

About [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate

[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate (PubChem CID 23334690) has the molecular formula C31H44O2 and a molecular weight of 448.69 g/mol. Its IUPAC name is [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
PubChem CID23334690
Molecular FormulaC31H44O2
Molecular Weight448.69 g/mol
Exact Mass448.33
IUPAC Name[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
SMILESCCCCCCCCC1CCC(c2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)CC1
InChIInChI=1S/C31H44O2/c1-3-5-7-8-9-10-12-26-13-17-27(18-14-26)28-21-23-30(24-22-28)33-31(32)29-19-15-25(16-20-29)11-6-4-2/h15-16,19-24,26-27H,3-14,17-18H2,1-2H3
InChIKeyMJTAFZZXOUJCOV-UHFFFAOYSA-N
XLogP9.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 59.27
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-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
CID 3104664
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213

Frequently Asked Questions

What is the IUPAC name of [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate?
The IUPAC name of [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate (CID 23334690) is [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate.
What is the SMILES notation for [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate?
The canonical SMILES for [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate is CCCCCCCCC1CCC(c2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)CC1.
What is the InChIKey of [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate?
The InChIKey is MJTAFZZXOUJCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O2/c1-3-5-7-8-9-10-12-26-13-17-27(18-14-26)28-21-23-30(24-22-28)33-31(32)29-19-15-25(16-20-29)11-6-4-2/h15-16,19-24,26-27H,3-14,17-18H2,1-2H3.
What are the key properties of [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate?
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate has a molecular weight of 448.69 g/mol, XLogP of 9.27, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate is sourced from PubChem (CID 23334690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).