[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate

C14H22O3 — CID 23564160

IUPAC[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C14H22O3/c1-11(15)17-14(2,3)13(16)10-9-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b10-9+
InChIKeyNXFLFCRSIABZJW-MDZDMXLPSA-N
MW238.33 g/mol
LogP3.03
Rot. Bonds4

About [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate

[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate (PubChem CID 23564160) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate
PubChem CID23564160
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C14H22O3/c1-11(15)17-14(2,3)13(16)10-9-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b10-9+
InChIKeyNXFLFCRSIABZJW-MDZDMXLPSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-ethyl 4-cyclohexyl-2-oxobut-3-enoate
CID 86644266
[1-[(E)-but-2-enoyl]cyclohexyl] acetate
CID 121009874
(2-Methyl-5-oxo-1-prop-2-enylcyclopent-3-en-1-yl) acetate
CID 20401211
Ethyl 4-cyclohexyl-2-oxobut-3-enoate
CID 85765412
[2-Oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-enyl] acetate
CID 90970088
(3-Methyl-4-oxooctadec-5-en-3-yl) acetate
CID 122480350
(1-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 132085062
(1,3-Dimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 145395489
Californium;(2-methyl-1-oxo-1-phenylpropan-2-yl) 2-methylbutanoate
CID 153467655
1-Methyl-2-oxo-5-(prop-2-en-1-yl)cyclopent-3-en-1-yl acetate
CID 71329335
(1,5,5-Trimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 85794673
methyl (E)-4-cyclohexyl-2-oxobut-3-enoate
CID 101840129

Frequently Asked Questions

What is the IUPAC name of [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate?
The IUPAC name of [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate (CID 23564160) is [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate.
What is the SMILES notation for [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate?
The canonical SMILES for [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate is CC(=O)OC(C)(C)C(=O)/C=C/C1CCCCC1.
What is the InChIKey of [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate?
The InChIKey is NXFLFCRSIABZJW-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(15)17-14(2,3)13(16)10-9-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3/b10-9+.
What are the key properties of [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate?
[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate has a molecular weight of 238.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate is sourced from PubChem (CID 23564160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).