(4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate

C29H38O2 — CID 59938822

IUPAC(4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(CCC3CCC(C4CCC(C)CC4)CC3)cc2)cc1
InChIInChI=1S/C29H38O2/c1-21-3-13-25(14-4-21)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)29(30)31-28-19-5-22(2)6-20-28/h5-6,11-12,17-21,23,25-26H,3-4,7-10,13-16H2,1-2H3
InChIKeyRQYXPXNOCPSIQR-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.78
Rot. Bonds6

About (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate

(4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate (PubChem CID 59938822) has the molecular formula C29H38O2 and a molecular weight of 418.62 g/mol. Its IUPAC name is (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate
PubChem CID59938822
Molecular FormulaC29H38O2
Molecular Weight418.62 g/mol
Exact Mass418.29
IUPAC Name(4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate
SMILESCc1ccc(OC(=O)c2ccc(CCC3CCC(C4CCC(C)CC4)CC3)cc2)cc1
InChIInChI=1S/C29H38O2/c1-21-3-13-25(14-4-21)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)29(30)31-28-19-5-22(2)6-20-28/h5-6,11-12,17-21,23,25-26H,3-4,7-10,13-16H2,1-2H3
InChIKeyRQYXPXNOCPSIQR-UHFFFAOYSA-N
XLogP7.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate with MolForge

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Related Compounds

1-methyl-4-[4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
CID 21136661
1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;molecular hydrogen
CID 159699937
ethane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 54345926
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-[2-(4-hydroxycyclohexyl)ethyl]phenyl] 4-decoxybenzoate
CID 139775417
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
CID 18604103
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
CID 67912894
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate?
The IUPAC name of (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate (CID 59938822) is (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate.
What is the SMILES notation for (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate?
The canonical SMILES for (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate is Cc1ccc(OC(=O)c2ccc(CCC3CCC(C4CCC(C)CC4)CC3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate?
The InChIKey is RQYXPXNOCPSIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O2/c1-21-3-13-25(14-4-21)26-15-9-23(10-16-26)7-8-24-11-17-27(18-12-24)29(30)31-28-19-5-22(2)6-20-28/h5-6,11-12,17-21,23,25-26H,3-4,7-10,13-16H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate?
(4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate has a molecular weight of 418.62 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzoate is sourced from PubChem (CID 59938822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).