4-methyloct-6-en-2-one

C9H16O — CID 54170853

IUPAC4-methyloct-6-en-2-one
SMILESCC=CCC(C)CC(C)=O
InChIInChI=1S/C9H16O/c1-4-5-6-8(2)7-9(3)10/h4-5,8H,6-7H2,1-3H3
InChIKeyOUXVELIRMVRDIH-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds4

About 4-methyloct-6-en-2-one

4-methyloct-6-en-2-one (PubChem CID 54170853) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-methyloct-6-en-2-one.

Molecular Properties

Compound Name4-methyloct-6-en-2-one
PubChem CID54170853
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-methyloct-6-en-2-one
SMILESCC=CCC(C)CC(C)=O
InChIInChI=1S/C9H16O/c1-4-5-6-8(2)7-9(3)10/h4-5,8H,6-7H2,1-3H3
InChIKeyOUXVELIRMVRDIH-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 4-methyloct-6-en-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

Related Compounds

(E)-2,4-dimethyloct-6-enoic acid
CID 155168823
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
calcium;hydride;3-methylhept-5-en-2-one
CID 175109385
(E)-5-methylhept-2-ene
CID 5364849
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
(3S,5R)-3-(aminomethyl)-5-methylnon-7-enoic acid
CID 57074831
5-chloro-4-methylpentan-2-one
CID 55303169
(E)-2-methylhex-4-enamide
CID 126589197
4-methyloct-6-en-3-one
CID 73301984
(4R,6S)-4,6-dimethyloct-7-en-2-one
CID 59788969
4,7-dimethyloctan-2-one
CID 21437689
(E)-2-(dimethylamino)-4-methyloct-6-enamide
CID 144611499

Frequently Asked Questions

What is the IUPAC name of 4-methyloct-6-en-2-one?
The IUPAC name of 4-methyloct-6-en-2-one (CID 54170853) is 4-methyloct-6-en-2-one.
What is the SMILES notation for 4-methyloct-6-en-2-one?
The canonical SMILES for 4-methyloct-6-en-2-one is CC=CCC(C)CC(C)=O.
What is the InChIKey of 4-methyloct-6-en-2-one?
The InChIKey is OUXVELIRMVRDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-5-6-8(2)7-9(3)10/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 4-methyloct-6-en-2-one?
4-methyloct-6-en-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 4-methyloct-6-en-2-one is sourced from PubChem (CID 54170853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).