3-ethyl-3-methylhex-5-yn-2-one

C9H14O — CID 130028478

IUPAC3-ethyl-3-methylhex-5-yn-2-one
SMILESC#CCC(C)(CC)C(C)=O
InChIInChI=1S/C9H14O/c1-5-7-9(4,6-2)8(3)10/h1H,6-7H2,2-4H3
InChIKeyAVMSKGSMMDSPBF-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.02
Rot. Bonds3

About 3-ethyl-3-methylhex-5-yn-2-one

3-ethyl-3-methylhex-5-yn-2-one (PubChem CID 130028478) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-ethyl-3-methylhex-5-yn-2-one.

Molecular Properties

Compound Name3-ethyl-3-methylhex-5-yn-2-one
PubChem CID130028478
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-ethyl-3-methylhex-5-yn-2-one
SMILESC#CCC(C)(CC)C(C)=O
InChIInChI=1S/C9H14O/c1-5-7-9(4,6-2)8(3)10/h1H,6-7H2,2-4H3
InChIKeyAVMSKGSMMDSPBF-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-3-methylhex-5-yn-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

5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
3-methyl-3-(trimethylsilylmethyl)pentan-2-one
CID 58820876
4,4-dimethylhex-1-yne
CID 529272
2-[(2R)-2-ethyl-2-methyl-3-oxobutyl]propanedinitrile
CID 7568193
(3R)-3-ethyl-3,6-dimethylhept-5-en-2-one
CID 118389184
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one
CID 59467315
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
4-ethyl-2,2,4-trimethyl-5-oxohexanoyl chloride
CID 23391468
5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
(Z)-5-ethyl-3,5-dimethylnon-3-en-8-yn-4-ol
CID 129019334
3-ethyl-3,5,5-trimethylhexane-2,4-dione
CID 19371313

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methylhex-5-yn-2-one?
The IUPAC name of 3-ethyl-3-methylhex-5-yn-2-one (CID 130028478) is 3-ethyl-3-methylhex-5-yn-2-one.
What is the SMILES notation for 3-ethyl-3-methylhex-5-yn-2-one?
The canonical SMILES for 3-ethyl-3-methylhex-5-yn-2-one is C#CCC(C)(CC)C(C)=O.
What is the InChIKey of 3-ethyl-3-methylhex-5-yn-2-one?
The InChIKey is AVMSKGSMMDSPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-7-9(4,6-2)8(3)10/h1H,6-7H2,2-4H3.
What are the key properties of 3-ethyl-3-methylhex-5-yn-2-one?
3-ethyl-3-methylhex-5-yn-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methylhex-5-yn-2-one is sourced from PubChem (CID 130028478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).