4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate

C14H22O3 — CID 140995903

IUPAC4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate
SMILESCC(C)CC=COC(=O)C(=O)C1CCCCC1
InChIInChI=1S/C14H22O3/c1-11(2)7-6-10-17-14(16)13(15)12-8-4-3-5-9-12/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyDPIUCLKORONCRD-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.24
Rot. Bonds5

About 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate

4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate (PubChem CID 140995903) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate.

Molecular Properties

Compound Name4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate
PubChem CID140995903
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate
SMILESCC(C)CC=COC(=O)C(=O)C1CCCCC1
InChIInChI=1S/C14H22O3/c1-11(2)7-6-10-17-14(16)13(15)12-8-4-3-5-9-12/h6,10-12H,3-5,7-9H2,1-2H3
InChIKeyDPIUCLKORONCRD-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,7-Dimethyl-6-octenyl (cyclohexyl)oxoacetate
CID 12965188
Propan-2-yl 4-ethenyl-3-methyl-2-oxoheptanoate
CID 85820134
methyl (3S,4S)-4-ethenyl-3-methyl-2-oxoheptanoate
CID 101004439
methyl (3R,4S)-4-ethenyl-3-methyl-2-oxoheptanoate
CID 101004441
Ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
CID 101265617
(4R)-4-hexyl-3,4-dihydropyran-2-one
CID 102448096
methyl (3S,4S)-4-ethenyl-3-ethyl-2-oxoheptanoate
CID 102520103
methyl 2-[(1R,2S)-2-ethenylcyclononyl]-2-oxoacetate
CID 134859076
ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate
CID 135037896
4-Butyl-5-ethyl-3,4-dihydropyran-2-one
CID 172636070
6-Heptenoic acid, 4-isopropenyl-6-methyl-2-oxo-, ethyl ester
CID 543224
ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcyclohexyl]propanoate
CID 10799963

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate?
The IUPAC name of 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate (CID 140995903) is 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate.
What is the SMILES notation for 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate?
The canonical SMILES for 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate is CC(C)CC=COC(=O)C(=O)C1CCCCC1.
What is the InChIKey of 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate?
The InChIKey is DPIUCLKORONCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(2)7-6-10-17-14(16)13(15)12-8-4-3-5-9-12/h6,10-12H,3-5,7-9H2,1-2H3.
What are the key properties of 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate?
4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate has a molecular weight of 238.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-1-enyl 2-cyclohexyl-2-oxoacetate is sourced from PubChem (CID 140995903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).