5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal

C9H12O3 — CID 139796692

IUPAC5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal
SMILESCC(=CCCC=O)C(=O)C1CO1
InChIInChI=1S/C9H12O3/c1-7(4-2-3-5-10)9(11)8-6-12-8/h4-5,8H,2-3,6H2,1H3
InChIKeyOEYXKDSXHXPEHK-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.88
Rot. Bonds5

About 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal

5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal (PubChem CID 139796692) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal.

Molecular Properties

Compound Name5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal
PubChem CID139796692
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal
SMILESCC(=CCCC=O)C(=O)C1CO1
InChIInChI=1S/C9H12O3/c1-7(4-2-3-5-10)9(11)8-6-12-8/h4-5,8H,2-3,6H2,1H3
InChIKeyOEYXKDSXHXPEHK-UHFFFAOYSA-N
XLogP0.88
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal 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 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal?
The IUPAC name of 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal (CID 139796692) is 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal.
What is the SMILES notation for 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal?
The canonical SMILES for 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal is CC(=CCCC=O)C(=O)C1CO1.
What is the InChIKey of 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal?
The InChIKey is OEYXKDSXHXPEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(4-2-3-5-10)9(11)8-6-12-8/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal?
5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal has a molecular weight of 168.19 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(oxiran-2-yl)-6-oxohex-4-enal is sourced from PubChem (CID 139796692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).