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

C9H16O — CID 14225390

IUPAC2,4,4-trimethylhex-5-en-3-one
SMILESC=CC(C)(C)C(=O)C(C)C
InChIInChI=1S/C9H16O/c1-6-9(4,5)8(10)7(2)3/h6-7H,1H2,2-5H3
InChIKeyHMQVGEIOFXYRDG-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.42
Rot. Bonds3

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

2,4,4-trimethylhex-5-en-3-one (PubChem CID 14225390) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2,4,4-trimethylhex-5-en-3-one.

Molecular Properties

Compound Name2,4,4-trimethylhex-5-en-3-one
PubChem CID14225390
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2,4,4-trimethylhex-5-en-3-one
SMILESC=CC(C)(C)C(=O)C(C)C
InChIInChI=1S/C9H16O/c1-6-9(4,5)8(10)7(2)3/h6-7H,1H2,2-5H3
InChIKeyHMQVGEIOFXYRDG-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 2,4,4-trimethylhex-5-en-3-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

4,5-Heptadien-2-one, 3,3,6-trimethyl-
CID 586191
5-Hexen-3-one, 2,2-dimethyl-
CID 10953506
3,3-Dimethyl-4-penten-2-one
CID 11137124
2,2-Dimethyl-6-hepten-3-one
CID 11367041
4,4-Dimethyl-hept-6-EN-3-one
CID 3448995
3,3-Dimethyl-hepta-4,5-dien-2-one
CID 579235
4,4-Dimethylhex-5-en-3-one
CID 10986231
3,3,6-Trimethylhept-1-en-5-one
CID 12025073
1,6-Heptadien-4-one, 2,5,5-trimethyl-
CID 12308603
4-Methyl-5-hexen-3-one
CID 12644182
4,4-Dimethylhex-5-en-2-one
CID 13498628
2-But-3-enyl ketone
CID 87088794

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylhex-5-en-3-one?
The IUPAC name of 2,4,4-trimethylhex-5-en-3-one (CID 14225390) is 2,4,4-trimethylhex-5-en-3-one.
What is the SMILES notation for 2,4,4-trimethylhex-5-en-3-one?
The canonical SMILES for 2,4,4-trimethylhex-5-en-3-one is C=CC(C)(C)C(=O)C(C)C.
What is the InChIKey of 2,4,4-trimethylhex-5-en-3-one?
The InChIKey is HMQVGEIOFXYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-6-9(4,5)8(10)7(2)3/h6-7H,1H2,2-5H3.
What are the key properties of 2,4,4-trimethylhex-5-en-3-one?
2,4,4-trimethylhex-5-en-3-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 2,4,4-trimethylhex-5-en-3-one is sourced from PubChem (CID 14225390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).