(E)-3,4-dimethylhex-4-en-2-one

C8H14O — CID 5364572

IUPAC(E)-3,4-dimethylhex-4-en-2-one
SMILESC/C=C(\C)C(C)C(C)=O
InChIInChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5,7H,1-4H3/b6-5+
InChIKeyJREXONVOTZQSLT-AATRIKPKSA-N
MW126.20 g/mol
LogP2.18
Rot. Bonds2

About (E)-3,4-dimethylhex-4-en-2-one

(E)-3,4-dimethylhex-4-en-2-one (PubChem CID 5364572) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (E)-3,4-dimethylhex-4-en-2-one.

Molecular Properties

Compound Name(E)-3,4-dimethylhex-4-en-2-one
PubChem CID5364572
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(E)-3,4-dimethylhex-4-en-2-one
SMILESC/C=C(\C)C(C)C(C)=O
InChIInChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5,7H,1-4H3/b6-5+
InChIKeyJREXONVOTZQSLT-AATRIKPKSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3,4-dimethylhex-4-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

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dimethylhex-4-en-2-one?
The IUPAC name of (E)-3,4-dimethylhex-4-en-2-one (CID 5364572) is (E)-3,4-dimethylhex-4-en-2-one.
What is the SMILES notation for (E)-3,4-dimethylhex-4-en-2-one?
The canonical SMILES for (E)-3,4-dimethylhex-4-en-2-one is C/C=C(\C)C(C)C(C)=O.
What is the InChIKey of (E)-3,4-dimethylhex-4-en-2-one?
The InChIKey is JREXONVOTZQSLT-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O/c1-5-6(2)7(3)8(4)9/h5,7H,1-4H3/b6-5+.
What are the key properties of (E)-3,4-dimethylhex-4-en-2-one?
(E)-3,4-dimethylhex-4-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dimethylhex-4-en-2-one is sourced from PubChem (CID 5364572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).