6-methyl-5-methylideneheptan-2-one

C9H16O — CID 536980

IUPAC6-methyl-5-methylideneheptan-2-one
SMILESC=C(CCC(C)=O)C(C)C
InChIInChI=1S/C9H16O/c1-7(2)8(3)5-6-9(4)10/h7H,3,5-6H2,1-2,4H3
InChIKeyRNUYQXXGCJJIPA-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds4

About 6-methyl-5-methylideneheptan-2-one

6-methyl-5-methylideneheptan-2-one (PubChem CID 536980) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 6-methyl-5-methylideneheptan-2-one.

Molecular Properties

Compound Name6-methyl-5-methylideneheptan-2-one
PubChem CID536980
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name6-methyl-5-methylideneheptan-2-one
SMILESC=C(CCC(C)=O)C(C)C
InChIInChI=1S/C9H16O/c1-7(2)8(3)5-6-9(4)10/h7H,3,5-6H2,1-2,4H3
InChIKeyRNUYQXXGCJJIPA-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methyl-5-methylideneheptan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-methylideneheptan-2-one?
The IUPAC name of 6-methyl-5-methylideneheptan-2-one (CID 536980) is 6-methyl-5-methylideneheptan-2-one.
What is the SMILES notation for 6-methyl-5-methylideneheptan-2-one?
The canonical SMILES for 6-methyl-5-methylideneheptan-2-one is C=C(CCC(C)=O)C(C)C.
What is the InChIKey of 6-methyl-5-methylideneheptan-2-one?
The InChIKey is RNUYQXXGCJJIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-7(2)8(3)5-6-9(4)10/h7H,3,5-6H2,1-2,4H3.
What are the key properties of 6-methyl-5-methylideneheptan-2-one?
6-methyl-5-methylideneheptan-2-one has a molecular weight of 140.23 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-methylideneheptan-2-one is sourced from PubChem (CID 536980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).