methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate

C9H10O4 — CID 10631263

IUPACmethyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate
SMILESC=CC1(C(=O)OC)OC1/C=C\C=O
InChIInChI=1S/C9H10O4/c1-3-9(8(11)12-2)7(13-9)5-4-6-10/h3-7H,1H2,2H3/b5-4-
InChIKeyOQRKJNPWQHSKLP-PLNGDYQASA-N
MW182.17 g/mol
LogP0.24
Rot. Bonds4

About methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate

methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate (PubChem CID 10631263) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate
PubChem CID10631263
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate
SMILESC=CC1(C(=O)OC)OC1/C=C\C=O
InChIInChI=1S/C9H10O4/c1-3-9(8(11)12-2)7(13-9)5-4-6-10/h3-7H,1H2,2H3/b5-4-
InChIKeyOQRKJNPWQHSKLP-PLNGDYQASA-N
XLogP0.24
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate 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

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 10820809
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
CID 25210041
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]propanoate
CID 100958240
[Tert-butyl(dimethyl)silyl] 3-(3-oxoprop-1-enyl)oxirane-2-carboperoxoate
CID 124024334
Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
Ethyl 4,5-epoxy-5-formyl-2-pentenoate
CID 129803518
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
CID 129803618

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate?
The IUPAC name of methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate (CID 10631263) is methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate is C=CC1(C(=O)OC)OC1/C=C\C=O.
What is the InChIKey of methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate?
The InChIKey is OQRKJNPWQHSKLP-PLNGDYQASA-N. The full InChI is InChI=1S/C9H10O4/c1-3-9(8(11)12-2)7(13-9)5-4-6-10/h3-7H,1H2,2H3/b5-4-.
What are the key properties of methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate?
methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 10631263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).