(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate

C29H46O2 — CID 23334748

IUPAC(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(C3CCC(CC(C)CC)CC3)cc2)CC1
InChIInChI=1S/C29H46O2/c1-4-6-7-8-23-11-19-28(20-12-23)31-29(30)27-17-15-26(16-18-27)25-13-9-24(10-14-25)21-22(3)5-2/h15-18,22-25,28H,4-14,19-21H2,1-3H3
InChIKeyAIQQTIOKCIZWTE-UHFFFAOYSA-N
MW426.69 g/mol
LogP8.69
Rot. Bonds10

About (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate

(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate (PubChem CID 23334748) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
PubChem CID23334748
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccc(C3CCC(CC(C)CC)CC3)cc2)CC1
InChIInChI=1S/C29H46O2/c1-4-6-7-8-23-11-19-28(20-12-23)31-29(30)27-17-15-26(16-18-27)25-13-9-24(10-14-25)21-22(3)5-2/h15-18,22-25,28H,4-14,19-21H2,1-3H3
InChIKeyAIQQTIOKCIZWTE-UHFFFAOYSA-N
XLogP8.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.69
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
1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
CID 20538355
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
CID 19810146
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate?
The IUPAC name of (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate (CID 23334748) is (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate?
The canonical SMILES for (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate is CCCCCC1CCC(OC(=O)c2ccc(C3CCC(CC(C)CC)CC3)cc2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate?
The InChIKey is AIQQTIOKCIZWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-4-6-7-8-23-11-19-28(20-12-23)31-29(30)27-17-15-26(16-18-27)25-13-9-24(10-14-25)21-22(3)5-2/h15-18,22-25,28H,4-14,19-21H2,1-3H3.
What are the key properties of (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate?
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate has a molecular weight of 426.69 g/mol, XLogP of 8.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate is sourced from PubChem (CID 23334748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).