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

C10H15NO4 — CID 87721212

IUPAC5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate
SMILESCCOC(=O)C(C=CC(=O)OC)=CCN
InChIInChI=1S/C10H15NO4/c1-3-15-10(13)8(6-7-11)4-5-9(12)14-2/h4-6H,3,7,11H2,1-2H3
InChIKeyALIMSIQESLZYOI-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.16
Rot. Bonds5

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

5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate (PubChem CID 87721212) 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-(2-aminoethylidene)pent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate
PubChem CID87721212
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate
SMILESCCOC(=O)C(C=CC(=O)OC)=CCN
InChIInChI=1S/C10H15NO4/c1-3-15-10(13)8(6-7-11)4-5-9(12)14-2/h4-6H,3,7,11H2,1-2H3
InChIKeyALIMSIQESLZYOI-UHFFFAOYSA-N
XLogP0.16
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate (CID 87721212) is 5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate is CCOC(=O)C(C=CC(=O)OC)=CCN.
What is the InChIKey of 5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate?
The InChIKey is ALIMSIQESLZYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-15-10(13)8(6-7-11)4-5-9(12)14-2/h4-6H,3,7,11H2,1-2H3.
What are the key properties of 5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate?
5-O-ethyl 1-O-methyl 4-(2-aminoethylidene)pent-2-enedioate has a molecular weight of 213.23 g/mol, XLogP of 0.16, 5 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-(2-aminoethylidene)pent-2-enedioate is sourced from PubChem (CID 87721212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).