4-methylideneheptan-3-one

C8H14O — CID 13485259

IUPAC4-methylideneheptan-3-one
SMILESC=C(CCC)C(=O)CC
InChIInChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h3-6H2,1-2H3
InChIKeyGYCYJYIIFIBNMX-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds4

About 4-methylideneheptan-3-one

4-methylideneheptan-3-one (PubChem CID 13485259) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 4-methylideneheptan-3-one.

Molecular Properties

Compound Name4-methylideneheptan-3-one
PubChem CID13485259
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name4-methylideneheptan-3-one
SMILESC=C(CCC)C(=O)CC
InChIInChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h3-6H2,1-2H3
InChIKeyGYCYJYIIFIBNMX-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethylideneoctane
CID 13294231
2-methylidenepentanoic acid;hydrate
CID 88770361
2-chloropent-1-en-3-one
CID 12710524
N-hydroxy-2-methylidenepentanamide
CID 22256183
3-methylideneoctan-4-one
CID 11815902
bis(N,N-dimethylmethanamine);bis(2-methylidenebutanoic acid);2-methylidenepentanoic acid;hydrochloride
CID 173194624
4,5-dipropyloct-4-ene-3,6-dione
CID 142732258
11-methylidenetricosan-12-one
CID 146586592
butanoyl 2-methylidenebutanoate
CID 170553268
azane;N-methyl-2-methylidenepentanamide
CID 174850650
4,7-dimethylidenedecane
CID 543440
2-methyl-5-methylideneoct-2-en-4-one
CID 123326322

Frequently Asked Questions

What is the IUPAC name of 4-methylideneheptan-3-one?
The IUPAC name of 4-methylideneheptan-3-one (CID 13485259) is 4-methylideneheptan-3-one.
What is the SMILES notation for 4-methylideneheptan-3-one?
The canonical SMILES for 4-methylideneheptan-3-one is C=C(CCC)C(=O)CC.
What is the InChIKey of 4-methylideneheptan-3-one?
The InChIKey is GYCYJYIIFIBNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h3-6H2,1-2H3.
What are the key properties of 4-methylideneheptan-3-one?
4-methylideneheptan-3-one has a molecular weight of 126.20 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylideneheptan-3-one is sourced from PubChem (CID 13485259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).