5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate

C10H15NO4 — CID 87743956

IUPAC5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate
SMILESCCOC(=O)C(C=CC(=O)OC)=C(C)N
InChIInChI=1S/C10H15NO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5-6H,4,11H2,1-3H3
InChIKeyLSDKUXXAZANXCD-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.51
Rot. Bonds4

About 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate

5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate (PubChem CID 87743956) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate
PubChem CID87743956
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate
SMILESCCOC(=O)C(C=CC(=O)OC)=C(C)N
InChIInChI=1S/C10H15NO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5-6H,4,11H2,1-3H3
InChIKeyLSDKUXXAZANXCD-UHFFFAOYSA-N
XLogP0.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate 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-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate (CID 87743956) is 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate is CCOC(=O)C(C=CC(=O)OC)=C(C)N.
What is the InChIKey of 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate?
The InChIKey is LSDKUXXAZANXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5-6H,4,11H2,1-3H3.
What are the key properties of 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate?
5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate has a molecular weight of 213.23 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl 4-(1-aminoethylidene)pent-2-enedioate is sourced from PubChem (CID 87743956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).