(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate

C25H38O3 — CID 70557261

IUPAC(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
SMILESCCCCCCOC1CCC(C(=O)Oc2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C25H38O3/c1-2-3-4-8-19-27-23-15-13-22(14-16-23)25(26)28-24-17-11-21(12-18-24)20-9-6-5-7-10-20/h11-12,17-18,20,22-23H,2-10,13-16,19H2,1H3
InChIKeyMVGQHHSCMKSVLD-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.80
Rot. Bonds9

About (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate

(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate (PubChem CID 70557261) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
PubChem CID70557261
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
SMILESCCCCCCOC1CCC(C(=O)Oc2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C25H38O3/c1-2-3-4-8-19-27-23-15-13-22(14-16-23)25(26)28-24-17-11-21(12-18-24)20-9-6-5-7-10-20/h11-12,17-18,20,22-23H,2-10,13-16,19H2,1H3
InChIKeyMVGQHHSCMKSVLD-UHFFFAOYSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
1-cyclohexyl-4-heptoxybenzene
CID 56628106
(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
CID 173376394
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(4-cyclohexylphenyl) (4-nonylphenyl) carbonate
CID 175454006
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[3-fluoro-4-(4-fluorophenyl)phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 57288769
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate?
The IUPAC name of (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate (CID 70557261) is (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate?
The canonical SMILES for (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate is CCCCCCOC1CCC(C(=O)Oc2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate?
The InChIKey is MVGQHHSCMKSVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-2-3-4-8-19-27-23-15-13-22(14-16-23)25(26)28-24-17-11-21(12-18-24)20-9-6-5-7-10-20/h11-12,17-18,20,22-23H,2-10,13-16,19H2,1H3.
What are the key properties of (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate?
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate has a molecular weight of 386.58 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate is sourced from PubChem (CID 70557261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).