3-ethylidene-4-methoxyhex-4-en-2-one

C9H14O2 — CID 123844606

IUPAC3-ethylidene-4-methoxyhex-4-en-2-one
SMILESCC=C(OC)C(=CC)C(C)=O
InChIInChI=1S/C9H14O2/c1-5-8(7(3)10)9(6-2)11-4/h5-6H,1-4H3
InChIKeyFQSSOQNQDVJKJP-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds3

About 3-ethylidene-4-methoxyhex-4-en-2-one

3-ethylidene-4-methoxyhex-4-en-2-one (PubChem CID 123844606) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-ethylidene-4-methoxyhex-4-en-2-one.

Molecular Properties

Compound Name3-ethylidene-4-methoxyhex-4-en-2-one
PubChem CID123844606
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-ethylidene-4-methoxyhex-4-en-2-one
SMILESCC=C(OC)C(=CC)C(C)=O
InChIInChI=1S/C9H14O2/c1-5-8(7(3)10)9(6-2)11-4/h5-6H,1-4H3
InChIKeyFQSSOQNQDVJKJP-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-ethylidene-4-methoxyhex-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

Related Compounds

Pyrenocine A
CID 6312351
4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
4-tert-Butyl-5-methoxy-o-benzoquinone
CID 354846
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
Dibenzopyrone
CID 87329071
5-Methoxy-toluchinon
CID 101141524
(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
CID 143263376
(4E,6E)-6-fluoro-5-methoxy-3-methylideneocta-4,6-dien-2-one
CID 145493820
2-Fluoro-1-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)ethanone
CID 149411620
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
4-Ethyl-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 85809821
4,6-Dimethoxytoluchinon
CID 129636154

Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-4-methoxyhex-4-en-2-one?
The IUPAC name of 3-ethylidene-4-methoxyhex-4-en-2-one (CID 123844606) is 3-ethylidene-4-methoxyhex-4-en-2-one.
What is the SMILES notation for 3-ethylidene-4-methoxyhex-4-en-2-one?
The canonical SMILES for 3-ethylidene-4-methoxyhex-4-en-2-one is CC=C(OC)C(=CC)C(C)=O.
What is the InChIKey of 3-ethylidene-4-methoxyhex-4-en-2-one?
The InChIKey is FQSSOQNQDVJKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-8(7(3)10)9(6-2)11-4/h5-6H,1-4H3.
What are the key properties of 3-ethylidene-4-methoxyhex-4-en-2-one?
3-ethylidene-4-methoxyhex-4-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-4-methoxyhex-4-en-2-one is sourced from PubChem (CID 123844606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).