(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one

C11H18O2 — CID 14297181

IUPAC(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1(C)OC1C
InChIInChI=1S/C11H18O2/c1-4-5-6-7-8-10(12)11(3)9(2)13-11/h7-9H,4-6H2,1-3H3/b8-7+
InChIKeyVBTKESCDFIIABI-BQYQJAHWSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds5

About (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one

(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one (PubChem CID 14297181) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one
PubChem CID14297181
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1(C)OC1C
InChIInChI=1S/C11H18O2/c1-4-5-6-7-8-10(12)11(3)9(2)13-11/h7-9H,4-6H2,1-3H3/b8-7+
InChIKeyVBTKESCDFIIABI-BQYQJAHWSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-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

2-Crotonoyl-2-methyloxirane
CID 14196628
1-(3,3-Dimethyloxiran-2-yl)-3-methylbut-2-en-1-one
CID 130027980
3-Methyl-2,3-epoxY-4-keto-hepten-5
CID 14493050
(E)-1-(3-methyloxiran-2-yl)hept-2-en-1-one
CID 139265603
(E)-4-methyl-1-(oxiran-2-yl)pent-2-en-1-one
CID 89002141
(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
CID 89033477
(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal
CID 89353677
5-Methoxy-5-methylhept-2-en-4-one
CID 124015180
(Z)-1-(3-methyloxiran-2-yl)but-2-en-1-one
CID 156679858
1-[(2R,3S)-3-methyloxiran-2-yl]ethanone;(E)-pent-3-en-2-one
CID 158830826
1-(3-methyloxiran-2-yl)ethanone;(E)-pent-3-en-2-one;hydrate
CID 158830827
(2E,4E)-1-(3,3-dimethyloxiran-2-yl)hexa-2,4-dien-1-one
CID 12295837

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one (CID 14297181) is (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one is CCCC/C=C/C(=O)C1(C)OC1C.
What is the InChIKey of (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one?
The InChIKey is VBTKESCDFIIABI-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-7-8-10(12)11(3)9(2)13-11/h7-9H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one?
(E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dimethyloxiran-2-yl)hept-2-en-1-one is sourced from PubChem (CID 14297181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).