4-ethyl-5-methylhex-4-en-3-one

C9H16O — CID 130026658

IUPAC4-ethyl-5-methylhex-4-en-3-one
SMILESCCC(=O)C(CC)=C(C)C
InChIInChI=1S/C9H16O/c1-5-8(7(3)4)9(10)6-2/h5-6H2,1-4H3
InChIKeyPERXIZKHSUGUFL-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds3

About 4-ethyl-5-methylhex-4-en-3-one

4-ethyl-5-methylhex-4-en-3-one (PubChem CID 130026658) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-ethyl-5-methylhex-4-en-3-one.

Molecular Properties

Compound Name4-ethyl-5-methylhex-4-en-3-one
PubChem CID130026658
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-ethyl-5-methylhex-4-en-3-one
SMILESCCC(=O)C(CC)=C(C)C
InChIInChI=1S/C9H16O/c1-5-8(7(3)4)9(10)6-2/h5-6H2,1-4H3
InChIKeyPERXIZKHSUGUFL-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-ethyl-5-methylhex-4-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-(2-hydroxyethyl)-5-methylhex-4-en-3-one
CID 88562375
2-ethyl-3-methylbut-2-enamide
CID 55290055
4,5-dipropyloct-4-ene-3,6-dione
CID 142732258
CID 159579687
CID 159579687
europium;pentane-2,3-dione
CID 162017929
pentane-2,3-dione;vanadium
CID 157322907
neodymium;pentane-2,3-dione
CID 160925961
CID 161186115
CID 161186115
4,5-dibutyloct-4-ene-3,6-dione
CID 142732259
1,1-dibromo-2-methylpent-1-en-3-one
CID 102588025
antimony(3+);propanoate;diacetate
CID 23464193
bis(cobalt(2+));propanoate;diacetate
CID 173406713

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methylhex-4-en-3-one?
The IUPAC name of 4-ethyl-5-methylhex-4-en-3-one (CID 130026658) is 4-ethyl-5-methylhex-4-en-3-one.
What is the SMILES notation for 4-ethyl-5-methylhex-4-en-3-one?
The canonical SMILES for 4-ethyl-5-methylhex-4-en-3-one is CCC(=O)C(CC)=C(C)C.
What is the InChIKey of 4-ethyl-5-methylhex-4-en-3-one?
The InChIKey is PERXIZKHSUGUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-8(7(3)4)9(10)6-2/h5-6H2,1-4H3.
What are the key properties of 4-ethyl-5-methylhex-4-en-3-one?
4-ethyl-5-methylhex-4-en-3-one has a molecular weight of 140.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methylhex-4-en-3-one is sourced from PubChem (CID 130026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).