[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate

C30H38O4 — CID 19810146

IUPAC[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
SMILESC=CCOc1ccc(C(=O)C(C)OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C30H38O4/c1-4-6-7-8-23-9-11-24(12-10-23)25-13-15-27(16-14-25)30(32)34-22(3)29(31)26-17-19-28(20-18-26)33-21-5-2/h5,13-20,22-24H,2,4,6-12,21H2,1,3H3
InChIKeyJBFCNEZHHJGELX-UHFFFAOYSA-N
MW462.63 g/mol
LogP7.53
Rot. Bonds12

About [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate

[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 19810146) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID19810146
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Name[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate
SMILESC=CCOc1ccc(C(=O)C(C)OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C30H38O4/c1-4-6-7-8-23-9-11-24(12-10-23)25-13-15-27(16-14-25)30(32)34-22(3)29(31)26-17-19-28(20-18-26)33-21-5-2/h5,13-20,22-24H,2,4,6-12,21H2,1,3H3
InChIKeyJBFCNEZHHJGELX-UHFFFAOYSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
CID 19810151
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate
CID 40617742
(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
3-oxooct-4-yn-2-yl 4-(4-heptylcyclohexyl)benzoate
CID 67825622
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate (CID 19810146) is [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate is C=CCOc1ccc(C(=O)C(C)OC(=O)c2ccc(C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is JBFCNEZHHJGELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4/c1-4-6-7-8-23-9-11-24(12-10-23)25-13-15-27(16-14-25)30(32)34-22(3)29(31)26-17-19-28(20-18-26)33-21-5-2/h5,13-20,22-24H,2,4,6-12,21H2,1,3H3.
What are the key properties of [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate?
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 462.63 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 19810146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).