[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate

C32H46O2 — CID 57203348

IUPAC[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2ccc(C3(CCCCC)CCCCC3)cc2C)cc1
InChIInChI=1S/C32H46O2/c1-4-6-8-9-11-15-31(33)34-29-19-16-27(17-20-29)30-21-18-28(25-26(30)3)32(22-12-7-5-2)23-13-10-14-24-32/h16-21,25H,4-15,22-24H2,1-3H3
InChIKeyVDIMHFDAWMNMCM-UHFFFAOYSA-N
MW462.72 g/mol
LogP9.71
Rot. Bonds13

About [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate

[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate (PubChem CID 57203348) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate.

Molecular Properties

Compound Name[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate
PubChem CID57203348
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(-c2ccc(C3(CCCCC)CCCCC3)cc2C)cc1
InChIInChI=1S/C32H46O2/c1-4-6-8-9-11-15-31(33)34-29-19-16-27(17-20-29)30-21-18-28(25-26(30)3)32(22-12-7-5-2)23-13-10-14-24-32/h16-21,25H,4-15,22-24H2,1-3H3
InChIKeyVDIMHFDAWMNMCM-UHFFFAOYSA-N
XLogP9.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.71
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-(4-hydroxyphenyl)cyclohexyl]phenyl] hexadecanoate
CID 71326288
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone
CID 70444403
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
(3,4-dimethylphenyl) octanoate
CID 91711444
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
(4-hydroxy-3,5-diphenylphenyl) octanoate
CID 151179721
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[4-(5-methylpyrazin-2-yl)phenyl] decanoate
CID 139631159
(4-aminophenyl) hexadecanoate
CID 12781238

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate?
The IUPAC name of [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate (CID 57203348) is [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate.
What is the SMILES notation for [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate?
The canonical SMILES for [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(-c2ccc(C3(CCCCC)CCCCC3)cc2C)cc1.
What is the InChIKey of [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate?
The InChIKey is VDIMHFDAWMNMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-4-6-8-9-11-15-31(33)34-29-19-16-27(17-20-29)30-21-18-28(25-26(30)3)32(22-12-7-5-2)23-13-10-14-24-32/h16-21,25H,4-15,22-24H2,1-3H3.
What are the key properties of [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate?
[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate has a molecular weight of 462.72 g/mol, XLogP of 9.71, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate is sourced from PubChem (CID 57203348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).