methyl 4-methylidene-5-oxohexanoate

C8H12O3 — CID 10678470

IUPACmethyl 4-methylidene-5-oxohexanoate
SMILESC=C(CCC(=O)OC)C(C)=O
InChIInChI=1S/C8H12O3/c1-6(7(2)9)4-5-8(10)11-3/h1,4-5H2,2-3H3
InChIKeyZFPAUDCRMYQJRF-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About methyl 4-methylidene-5-oxohexanoate

methyl 4-methylidene-5-oxohexanoate (PubChem CID 10678470) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 4-methylidene-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-methylidene-5-oxohexanoate
PubChem CID10678470
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 4-methylidene-5-oxohexanoate
SMILESC=C(CCC(=O)OC)C(C)=O
InChIInChI=1S/C8H12O3/c1-6(7(2)9)4-5-8(10)11-3/h1,4-5H2,2-3H3
InChIKeyZFPAUDCRMYQJRF-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
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

Methyl 2-methylidene-5-oxohexanoate
CID 12548522
2-Methylene-5-oxo-hexanoic acid ethyl ester
CID 10442117
Methyl 5-oxohept-6-enoate
CID 15561975
Ethyl 5-oxohept-6-enoate
CID 16738487
methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate
CID 157218390
Methyl 4,4-difluoro-2-methylidene-5-oxohexanoate
CID 158120475
Methyl 4-methyl-2-methylidene-5-oxohexanoate
CID 54762674
Dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
CID 12813381
Ethyl 5-methyl-4-oxo-5-hexenoate
CID 13495322
Methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
CID 102389559
Calcium 4-methylene-5-oxohexanoate
CID 21150364
gamma-Methylene-delta-ketocaproic acid sodium salt
CID 23682588

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylidene-5-oxohexanoate?
The IUPAC name of methyl 4-methylidene-5-oxohexanoate (CID 10678470) is methyl 4-methylidene-5-oxohexanoate.
What is the SMILES notation for methyl 4-methylidene-5-oxohexanoate?
The canonical SMILES for methyl 4-methylidene-5-oxohexanoate is C=C(CCC(=O)OC)C(C)=O.
What is the InChIKey of methyl 4-methylidene-5-oxohexanoate?
The InChIKey is ZFPAUDCRMYQJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(7(2)9)4-5-8(10)11-3/h1,4-5H2,2-3H3.
What are the key properties of methyl 4-methylidene-5-oxohexanoate?
methyl 4-methylidene-5-oxohexanoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylidene-5-oxohexanoate is sourced from PubChem (CID 10678470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).