(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal

C8H10O3 — CID 89353677

IUPAC(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal
SMILESC/C(C=O)=C/C(=O)C1OC1C
InChIInChI=1S/C8H10O3/c1-5(4-9)3-7(10)8-6(2)11-8/h3-4,6,8H,1-2H3/b5-3-
InChIKeyKFEAUXBNTCYPFE-HYXAFXHYSA-N
MW154.16 g/mol
LogP0.49
Rot. Bonds3

About (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal

(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal (PubChem CID 89353677) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal.

Molecular Properties

Compound Name(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal
PubChem CID89353677
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal
SMILESC/C(C=O)=C/C(=O)C1OC1C
InChIInChI=1S/C8H10O3/c1-5(4-9)3-7(10)8-6(2)11-8/h3-4,6,8H,1-2H3/b5-3-
InChIKeyKFEAUXBNTCYPFE-HYXAFXHYSA-N
XLogP0.49
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-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 (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal?
The IUPAC name of (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal (CID 89353677) is (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal.
What is the SMILES notation for (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal?
The canonical SMILES for (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal is C/C(C=O)=C/C(=O)C1OC1C.
What is the InChIKey of (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal?
The InChIKey is KFEAUXBNTCYPFE-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(4-9)3-7(10)8-6(2)11-8/h3-4,6,8H,1-2H3/b5-3-.
What are the key properties of (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal?
(Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal has a molecular weight of 154.16 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(3-methyloxiran-2-yl)-4-oxobut-2-enal is sourced from PubChem (CID 89353677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).