[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate

C31H48O3 — CID 40617742

IUPAC[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)O[C@H](C)C(=O)c2ccc(C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C31H48O3/c1-4-6-7-8-10-25-13-17-29(18-14-25)31(33)34-23(3)30(32)28-21-19-27(20-22-28)26-15-11-24(9-5-2)12-16-26/h19-26,29H,4-18H2,1-3H3/t23-,24?,25?,26?,29?/m1/s1
InChIKeyRIBUMDJPKGRNIT-OAUUCWLZSA-N
MW468.72 g/mol
LogP8.65
Rot. Bonds12

About [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate

[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate (PubChem CID 40617742) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate
PubChem CID40617742
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)O[C@H](C)C(=O)c2ccc(C3CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C31H48O3/c1-4-6-7-8-10-25-13-17-29(18-14-25)31(33)34-23(3)30(32)28-21-19-27(20-22-28)26-15-11-24(9-5-2)12-16-26/h19-26,29H,4-18H2,1-3H3/t23-,24?,25?,26?,29?/m1/s1
InChIKeyRIBUMDJPKGRNIT-OAUUCWLZSA-N
XLogP8.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
CID 19810146
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate
CID 67825622

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate (CID 40617742) is [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(C(=O)O[C@H](C)C(=O)c2ccc(C3CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate?
The InChIKey is RIBUMDJPKGRNIT-OAUUCWLZSA-N. The full InChI is InChI=1S/C31H48O3/c1-4-6-7-8-10-25-13-17-29(18-14-25)31(33)34-23(3)30(32)28-21-19-27(20-22-28)26-15-11-24(9-5-2)12-16-26/h19-26,29H,4-18H2,1-3H3/t23-,24?,25?,26?,29?/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate?
[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate has a molecular weight of 468.72 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 40617742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).