[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate

C24H36O2 — CID 23334749

IUPAC[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C24H36O2/c1-3-4-5-19-8-12-22(13-9-19)24(25)26-23-16-14-21(15-17-23)20-10-6-18(2)7-11-20/h14-20,22H,3-13H2,1-2H3
InChIKeyMMHCOUHLGSHMSW-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.88
Rot. Bonds6

About [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate

[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 23334749) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID23334749
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)CC1
InChIInChI=1S/C24H36O2/c1-3-4-5-19-8-12-22(13-9-19)24(25)26-23-16-14-21(15-17-23)20-10-6-18(2)7-11-20/h14-20,22H,3-13H2,1-2H3
InChIKeyMMHCOUHLGSHMSW-UHFFFAOYSA-N
XLogP6.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 59499026
[4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 134486581
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 158900072
(4-formylphenyl) 4-butylcyclohexane-1-carboxylate
CID 15681123
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
methane;[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162132336
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate (CID 23334749) is [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(C3CCC(C)CC3)cc2)CC1.
What is the InChIKey of [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is MMHCOUHLGSHMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2/c1-3-4-5-19-8-12-22(13-9-19)24(25)26-23-16-14-21(15-17-23)20-10-6-18(2)7-11-20/h14-20,22H,3-13H2,1-2H3.
What are the key properties of [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate?
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 356.55 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 23334749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).