5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate

C10H15NO4 — CID 90903833

IUPAC5-O-ethyl 1-O-methyl 4-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/h5-6,8,11H,4H2,1-3H3/b6-5?,11-7+
InChIKeyHMXITCIJEAFIQJ-OIGRYENSSA-N
MW213.23 g/mol
LogP0.93
Rot. Bonds5

About 5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate

5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate (PubChem CID 90903833) 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-ethanimidoylpent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate
PubChem CID90903833
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name5-O-ethyl 1-O-methyl 4-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/h5-6,8,11H,4H2,1-3H3/b6-5?,11-7+
InChIKeyHMXITCIJEAFIQJ-OIGRYENSSA-N
XLogP0.93
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 ≤ 50.93
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 4-acetyl-5-iminohex-2-enoate
CID 56621601
Diethyl 4-ethanimidoylpent-2-enedioate
CID 90807613
4-Ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid
CID 90831765
1-O-ethyl 5-O-methyl 2-(2-methylpropanimidoyl)pent-2-enedioate
CID 90954526
Methyl 7-imino-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 123530923
ethyl (Z)-2-ethanimidoylhex-2-enoate
CID 123762918
1-O-ethyl 5-O-methyl (Z)-2-ethanimidoylpent-2-enedioate
CID 123814699
Diethyl 2-ethanimidoylpent-2-enedioate
CID 124000313
ethyl (2E,4R,5E)-9-imino-7-oxo-4-[(2R)-3-oxobutan-2-yl]deca-2,5-dienoate
CID 173747483
6-O-tert-butyl 1-O-ethyl (4S)-4-ethyl-5-iminohex-2-enedioate
CID 174459237
6-O-tert-butyl 1-O-ethyl 4-ethyl-5-iminohex-2-enedioate
CID 174471902
ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate
CID 7925521

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate (CID 90903833) is 5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate is [H]/N=C(\C)C(C=CC(=O)OC)C(=O)OCC.
What is the InChIKey of 5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate?
The InChIKey is HMXITCIJEAFIQJ-OIGRYENSSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-15-10(13)8(7(2)11)5-6-9(12)14-3/h5-6,8,11H,4H2,1-3H3/b6-5?,11-7+.
What are the key properties of 5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate?
5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate has a molecular weight of 213.23 g/mol, XLogP of 0.93, 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-ethanimidoylpent-2-enedioate is sourced from PubChem (CID 90903833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).