3,4,5-trimethylhex-5-en-2-one

C9H16O — CID 123545933

IUPAC3,4,5-trimethylhex-5-en-2-one
SMILESC=C(C)C(C)C(C)C(C)=O
InChIInChI=1S/C9H16O/c1-6(2)7(3)8(4)9(5)10/h7-8H,1H2,2-5H3
InChIKeyOQUIWXKOVPDRTM-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds3

About 3,4,5-trimethylhex-5-en-2-one

3,4,5-trimethylhex-5-en-2-one (PubChem CID 123545933) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,4,5-trimethylhex-5-en-2-one.

Molecular Properties

Compound Name3,4,5-trimethylhex-5-en-2-one
PubChem CID123545933
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,4,5-trimethylhex-5-en-2-one
SMILESC=C(C)C(C)C(C)C(C)=O
InChIInChI=1S/C9H16O/c1-6(2)7(3)8(4)9(5)10/h7-8H,1H2,2-5H3
InChIKeyOQUIWXKOVPDRTM-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4,5-trimethylhex-5-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

2,3-dimethyl-4-oxopentanoic acid
CID 15560603
(2R,3S)-2,3-dimethyl-4-oxopentanoyl chloride
CID 59966125
3,4-dimethylpentan-2-one;sulfane
CID 158809949
CID 123438573
CID 123438573
4,4-dichloro-2,3-dimethylbut-1-ene
CID 142049943
methyl (3R)-2-hydroxy-3,4-dimethylpent-4-enoate
CID 134904639
3-hydroxy-2,4-dimethylpent-4-enoic acid
CID 13152656
4-hydroxy-3-methylhex-5-en-2-one
CID 18338976
propan-2-yl 2,3-dimethyl-4-oxopentanoate
CID 142729919
(3S,4S)-2,4,5-trimethylhex-5-en-3-ol
CID 14979804
(3R,4S)-2,4,5-trimethylhex-5-en-3-ol
CID 14979803
3,4-dimethyloctane-2,5-dione
CID 59801697

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylhex-5-en-2-one?
The IUPAC name of 3,4,5-trimethylhex-5-en-2-one (CID 123545933) is 3,4,5-trimethylhex-5-en-2-one.
What is the SMILES notation for 3,4,5-trimethylhex-5-en-2-one?
The canonical SMILES for 3,4,5-trimethylhex-5-en-2-one is C=C(C)C(C)C(C)C(C)=O.
What is the InChIKey of 3,4,5-trimethylhex-5-en-2-one?
The InChIKey is OQUIWXKOVPDRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-6(2)7(3)8(4)9(5)10/h7-8H,1H2,2-5H3.
What are the key properties of 3,4,5-trimethylhex-5-en-2-one?
3,4,5-trimethylhex-5-en-2-one has a molecular weight of 140.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylhex-5-en-2-one is sourced from PubChem (CID 123545933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).