(E)-2-ethenyl-4-ethyliminopent-2-enoic acid

C9H13NO2 — CID 144975763

IUPAC(E)-2-ethenyl-4-ethyliminopent-2-enoic acid
SMILESC=C/C(=C\C(C)=N\CC)C(=O)O
InChIInChI=1S/C9H13NO2/c1-4-8(9(11)12)6-7(3)10-5-2/h4,6H,1,5H2,2-3H3,(H,11,12)/b8-6+,10-7+
InChIKeyRIDKTICGJRSOGK-NBANWCDVSA-N
MW167.21 g/mol
LogP1.66
Rot. Bonds4

About (E)-2-ethenyl-4-ethyliminopent-2-enoic acid

(E)-2-ethenyl-4-ethyliminopent-2-enoic acid (PubChem CID 144975763) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (E)-2-ethenyl-4-ethyliminopent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethenyl-4-ethyliminopent-2-enoic acid
PubChem CID144975763
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(E)-2-ethenyl-4-ethyliminopent-2-enoic acid
SMILESC=C/C(=C\C(C)=N\CC)C(=O)O
InChIInChI=1S/C9H13NO2/c1-4-8(9(11)12)6-7(3)10-5-2/h4,6H,1,5H2,2-3H3,(H,11,12)/b8-6+,10-7+
InChIKeyRIDKTICGJRSOGK-NBANWCDVSA-N
XLogP1.66
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid
CID 155280877
(E)-2-ethenyl-5,5,5-trifluoro-4-methyliminopent-2-enoic acid
CID 162685803
Azacyclooctadecine-2,13-dicarboxylic acid
CID 129852665
(Z)-2-methylidene-5-methyliminopent-3-enoic acid
CID 88264885
(E)-2-ethenyl-4-methyliminobut-2-enoic acid
CID 88899353
(4Z)-3-ethenylimino-4-(iodomethylidene)cyclohexa-1,5-diene-1-carboxylic acid
CID 89093928
2H-azepine-3,7-dicarboxylic acid
CID 89421877
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
CID 90687438
(Z)-2-methylidene-5-methyliminohex-3-enoic acid
CID 90795161
8-Methylimino-5-prop-1-enylocta-2,4,6-trienoic acid
CID 90916109
(6Z,10aZ,12Z)-benzo[c][1]benzazocine-9-carboxylic acid
CID 91869854
(2E,5E,7E)-5-methyl-4-methylimino-7-(2-methyliminoethylidene)-2-[(Z)-prop-1-enyl]octa-2,5-dienedioic acid
CID 117711183

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-4-ethyliminopent-2-enoic acid?
The IUPAC name of (E)-2-ethenyl-4-ethyliminopent-2-enoic acid (CID 144975763) is (E)-2-ethenyl-4-ethyliminopent-2-enoic acid.
What is the SMILES notation for (E)-2-ethenyl-4-ethyliminopent-2-enoic acid?
The canonical SMILES for (E)-2-ethenyl-4-ethyliminopent-2-enoic acid is C=C/C(=C\C(C)=N\CC)C(=O)O.
What is the InChIKey of (E)-2-ethenyl-4-ethyliminopent-2-enoic acid?
The InChIKey is RIDKTICGJRSOGK-NBANWCDVSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8(9(11)12)6-7(3)10-5-2/h4,6H,1,5H2,2-3H3,(H,11,12)/b8-6+,10-7+.
What are the key properties of (E)-2-ethenyl-4-ethyliminopent-2-enoic acid?
(E)-2-ethenyl-4-ethyliminopent-2-enoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-4-ethyliminopent-2-enoic acid is sourced from PubChem (CID 144975763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).