methyl (2E)-5-oxo-2-propylidenehexanoate

C10H16O3 — CID 10442389

IUPACmethyl (2E)-5-oxo-2-propylidenehexanoate
SMILESCC/C=C(\CCC(C)=O)C(=O)OC
InChIInChI=1S/C10H16O3/c1-4-5-9(10(12)13-3)7-6-8(2)11/h5H,4,6-7H2,1-3H3/b9-5+
InChIKeyCGNSTVIRYVGBFK-WEVVVXLNSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds5

About methyl (2E)-5-oxo-2-propylidenehexanoate

methyl (2E)-5-oxo-2-propylidenehexanoate (PubChem CID 10442389) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (2E)-5-oxo-2-propylidenehexanoate.

Molecular Properties

Compound Namemethyl (2E)-5-oxo-2-propylidenehexanoate
PubChem CID10442389
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (2E)-5-oxo-2-propylidenehexanoate
SMILESCC/C=C(\CCC(C)=O)C(=O)OC
InChIInChI=1S/C10H16O3/c1-4-5-9(10(12)13-3)7-6-8(2)11/h5H,4,6-7H2,1-3H3/b9-5+
InChIKeyCGNSTVIRYVGBFK-WEVVVXLNSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E)-5-oxo-2-propylidenehexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl cyclopent-1-ene-1-carboxylate
CID 549129
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
Methyl 2-propylpent-2-enoate
CID 10241045
methyl (2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate
CID 25111117
(2R)-4-butyl-2-methyl-2H-furan-5-one
CID 13548531
Methyl 3-oxocyclopent-1-enecarboxylate
CID 11029917
Methyl 2-methylidene-5-oxohexanoate
CID 12548522
3-butyl-5-methyl-2(5H)-furanone
CID 13548530
Ethyl 4-acetylcyclopentene-1-carboxylate
CID 10442335
(2S)-4-butyl-2-methyl-2H-furan-5-one
CID 11105576
Bgpkpjbheoiqgi-uhfffaoysa-
CID 50936735
Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-oxo-2-propylidenehexanoate?
The IUPAC name of methyl (2E)-5-oxo-2-propylidenehexanoate (CID 10442389) is methyl (2E)-5-oxo-2-propylidenehexanoate.
What is the SMILES notation for methyl (2E)-5-oxo-2-propylidenehexanoate?
The canonical SMILES for methyl (2E)-5-oxo-2-propylidenehexanoate is CC/C=C(\CCC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2E)-5-oxo-2-propylidenehexanoate?
The InChIKey is CGNSTVIRYVGBFK-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-9(10(12)13-3)7-6-8(2)11/h5H,4,6-7H2,1-3H3/b9-5+.
What are the key properties of methyl (2E)-5-oxo-2-propylidenehexanoate?
methyl (2E)-5-oxo-2-propylidenehexanoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-oxo-2-propylidenehexanoate is sourced from PubChem (CID 10442389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).