dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate

C9H12O5 — CID 5374172

IUPACdimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate
SMILESCO/C=C/C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O5/c1-12-6-4-5-7(8(10)13-2)9(11)14-3/h4-6H,1-3H3/b6-4+
InChIKeyNOBNTZJTOBIOHL-GQCTYLIASA-N
MW200.19 g/mol
LogP0.42
Rot. Bonds4

About dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate

dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate (PubChem CID 5374172) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate
PubChem CID5374172
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namedimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate
SMILESCO/C=C/C=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O5/c1-12-6-4-5-7(8(10)13-2)9(11)14-3/h4-6H,1-3H3/b6-4+
InChIKeyNOBNTZJTOBIOHL-GQCTYLIASA-N
XLogP0.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate 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 dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate (CID 5374172) is dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate is CO/C=C/C=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate?
The InChIKey is NOBNTZJTOBIOHL-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12O5/c1-12-6-4-5-7(8(10)13-2)9(11)14-3/h4-6H,1-3H3/b6-4+.
What are the key properties of dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate?
dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate has a molecular weight of 200.19 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate is sourced from PubChem (CID 5374172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).