[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate

C29H40O2 — CID 23334871

IUPAC[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC(C)CC)CC3)cc2)cc1
InChIInChI=1S/C29H40O2/c1-4-6-7-8-23-9-15-27(16-10-23)29(30)31-28-19-17-26(18-20-28)25-13-11-24(12-14-25)21-22(3)5-2/h9-10,15-20,22,24-25H,4-8,11-14,21H2,1-3H3
InChIKeyFHWYTOJDZWKZIY-UHFFFAOYSA-N
MW420.64 g/mol
LogP8.35
Rot. Bonds10

About [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate

[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate (PubChem CID 23334871) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
PubChem CID23334871
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC(C)CC)CC3)cc2)cc1
InChIInChI=1S/C29H40O2/c1-4-6-7-8-23-9-15-27(16-10-23)29(30)31-28-19-17-26(18-20-28)25-13-11-24(12-14-25)21-22(3)5-2/h9-10,15-20,22,24-25H,4-8,11-14,21H2,1-3H3
InChIKeyFHWYTOJDZWKZIY-UHFFFAOYSA-N
XLogP8.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.35
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-pentylbenzoate
CID 23334649
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334645
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
CID 3104664
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate
CID 59499102
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate?
The IUPAC name of [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate (CID 23334871) is [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate.
What is the SMILES notation for [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate?
The canonical SMILES for [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC(C)CC)CC3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate?
The InChIKey is FHWYTOJDZWKZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-4-6-7-8-23-9-15-27(16-10-23)29(30)31-28-19-17-26(18-20-28)25-13-11-24(12-14-25)21-22(3)5-2/h9-10,15-20,22,24-25H,4-8,11-14,21H2,1-3H3.
What are the key properties of [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate?
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate has a molecular weight of 420.64 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate is sourced from PubChem (CID 23334871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).