1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate

C10H15NO4 — CID 123814699

IUPAC1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
SMILES[H]/N=C(C)/C(=C/CC(=O)OC)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5,11H,4,6H2,1-3H3/b8-5-,11-7+
InChIKeyDJWZWZKSAVKSKG-NDYCNEGQSA-N
MW213.23 g/mol
LogP1.08
Rot. Bonds5

About 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate

1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate (PubChem CID 123814699) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
PubChem CID123814699
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
SMILES[H]/N=C(C)/C(=C/CC(=O)OC)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5,11H,4,6H2,1-3H3/b8-5-,11-7+
InChIKeyDJWZWZKSAVKSKG-NDYCNEGQSA-N
XLogP1.08
TPSA76.45 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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(2-fluoroethanimidoyl)but-2-enoate
CID 123197368
5-O-ethyl 1-O-methyl (Z)-4-imino-3-(trifluoromethyl)pent-2-enedioate
CID 138551365
ethyl (E)-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 154551266
diethyl (E)-4-diazo-3-methylpent-2-enedioate
CID 102415877
ethyl (Z)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpent-2-enoate
CID 135010737
ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 135925535
5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate
CID 137294135
ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263
ethyl (E)-2-acetyl-3-aminobut-2-enoate
CID 135459427
4-(2-Ethoxyethylidene)-3-methyl-1,2-oxazol-5-one
CID 67870181
Diethyl 4-ethanimidoylpent-2-enedioate
CID 90807613
5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate
CID 90903833

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate (CID 123814699) is 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate is [H]/N=C(C)/C(=C/CC(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate?
The InChIKey is DJWZWZKSAVKSKG-NDYCNEGQSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5,11H,4,6H2,1-3H3/b8-5-,11-7+.
What are the key properties of 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate?
1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate has a molecular weight of 213.23 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate is sourced from PubChem (CID 123814699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).