[4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate

C32H50O2 — CID 57095389

IUPAC[4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(c2ccc(OC(=O)C3(C4(CCC)CCCCC4)CCCCC3)cc2)CC1
InChIInChI=1S/C32H50O2/c1-3-5-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)34-30(33)32(24-10-7-11-25-32)31(21-4-2)22-8-6-9-23-31/h17-20,26-27H,3-16,21-25H2,1-2H3
InChIKeyLGCCFMVPMOKBIB-UHFFFAOYSA-N
MW466.75 g/mol
LogP9.76
Rot. Bonds9

About [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate

[4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 57095389) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID57095389
Molecular FormulaC32H50O2
Molecular Weight466.75 g/mol
Exact Mass466.38
IUPAC Name[4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCC1CCC(c2ccc(OC(=O)C3(C4(CCC)CCCCC4)CCCCC3)cc2)CC1
InChIInChI=1S/C32H50O2/c1-3-5-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)34-30(33)32(24-10-7-11-25-32)31(21-4-2)22-8-6-9-23-31/h17-20,26-27H,3-16,21-25H2,1-2H3
InChIKeyLGCCFMVPMOKBIB-UHFFFAOYSA-N
XLogP9.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.76
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-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 101374515
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
CID 3093777
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate (CID 57095389) is [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate is CCCCC1CCC(c2ccc(OC(=O)C3(C4(CCC)CCCCC4)CCCCC3)cc2)CC1.
What is the InChIKey of [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is LGCCFMVPMOKBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O2/c1-3-5-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)34-30(33)32(24-10-7-11-25-32)31(21-4-2)22-8-6-9-23-31/h17-20,26-27H,3-16,21-25H2,1-2H3.
What are the key properties of [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate?
[4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 466.75 g/mol, XLogP of 9.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylcyclohexyl)phenyl] 1-(1-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57095389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).