4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid

C10H15NO4 — CID 90831765

IUPAC4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid
SMILES[H]/N=C(\C)C(C=C(C)C(=O)O)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-4-15-10(14)8(7(3)11)5-6(2)9(12)13/h5,8,11H,4H2,1-3H3,(H,12,13)/b6-5?,11-7+
InChIKeyOPYCMIXBQSBLJY-OIGRYENSSA-N
MW213.23 g/mol
LogP1.24
Rot. Bonds5

About 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid

4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid (PubChem CID 90831765) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid
PubChem CID90831765
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid
SMILES[H]/N=C(\C)C(C=C(C)C(=O)O)C(=O)OCC
InChIInChI=1S/C10H15NO4/c1-4-15-10(14)8(7(3)11)5-6(2)9(12)13/h5,8,11H,4H2,1-3H3,(H,12,13)/b6-5?,11-7+
InChIKeyOPYCMIXBQSBLJY-OIGRYENSSA-N
XLogP1.24
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Diethyl 4-ethanimidoylpent-2-enedioate
CID 90807613
2-(2-Methylpropanimidoyl)pent-2-enedioic acid
CID 90809960
5-O-ethyl 1-O-methyl 4-ethanimidoylpent-2-enedioate
CID 90903833
4-(2-Methylpropanimidoyl)pent-2-enedioic acid
CID 91167834
2-Ethanimidoyl-5-methoxy-5-oxopent-2-enoic acid
CID 123844220
4-Imino-6-methylcyclohexa-1,5-diene-1,3-dicarboxylic acid
CID 149882171

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid?
The IUPAC name of 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid (CID 90831765) is 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid?
The canonical SMILES for 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid is [H]/N=C(\C)C(C=C(C)C(=O)O)C(=O)OCC.
What is the InChIKey of 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid?
The InChIKey is OPYCMIXBQSBLJY-OIGRYENSSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-15-10(14)8(7(3)11)5-6(2)9(12)13/h5,8,11H,4H2,1-3H3,(H,12,13)/b6-5?,11-7+.
What are the key properties of 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid?
4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid has a molecular weight of 213.23 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-5-imino-2-methylhex-2-enoic acid is sourced from PubChem (CID 90831765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).