[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C28H40O3 — CID 59695730

IUPAC[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)Cc1ccc(OC(=O)C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C28H40O3/c1-3-5-6-7-21-8-12-23(13-9-21)24-14-16-25(17-15-24)28(30)31-27-18-10-22(11-19-27)20-26(29)4-2/h4,10-11,18-19,21,23-25H,2-3,5-9,12-17,20H2,1H3
InChIKeyZVDFYLZKTMATTR-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.08
Rot. Bonds10

About [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 59695730) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID59695730
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)Cc1ccc(OC(=O)C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C28H40O3/c1-3-5-6-7-21-8-12-23(13-9-21)24-14-16-25(17-15-24)28(30)31-27-18-10-22(11-19-27)20-26(29)4-2/h4,10-11,18-19,21,23-25H,2-3,5-9,12-17,20H2,1H3
InChIKeyZVDFYLZKTMATTR-UHFFFAOYSA-N
XLogP7.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
pentakis((4-sulfanylphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate);pentahydrofluoride
CID 173376225

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 59695730) is [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is C=CC(=O)Cc1ccc(OC(=O)C2CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZVDFYLZKTMATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-3-5-6-7-21-8-12-23(13-9-21)24-14-16-25(17-15-24)28(30)31-27-18-10-22(11-19-27)20-26(29)4-2/h4,10-11,18-19,21,23-25H,2-3,5-9,12-17,20H2,1H3.
What are the key properties of [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 424.63 g/mol, XLogP of 7.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59695730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).