(E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid

C8H11NO2 — CID 144596629

IUPAC(E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid
SMILESC/C=C/C(=C\C=N\C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-3-4-7(8(10)11)5-6-9-2/h3-6H,1-2H3,(H,10,11)/b4-3+,7-5+,9-6+
InChIKeyPOIYJWZXEUTBHB-RWZKFJQPSA-N
MW153.18 g/mol
LogP1.27
Rot. Bonds3

About (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid

(E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid (PubChem CID 144596629) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid
PubChem CID144596629
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid
SMILESC/C=C/C(=C\C=N\C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-3-4-7(8(10)11)5-6-9-2/h3-6H,1-2H3,(H,10,11)/b4-3+,7-5+,9-6+
InChIKeyPOIYJWZXEUTBHB-RWZKFJQPSA-N
XLogP1.27
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid?
The IUPAC name of (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid (CID 144596629) is (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid.
What is the SMILES notation for (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid?
The canonical SMILES for (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid is C/C=C/C(=C\C=N\C)C(=O)O.
What is the InChIKey of (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid?
The InChIKey is POIYJWZXEUTBHB-RWZKFJQPSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-4-7(8(10)11)5-6-9-2/h3-6H,1-2H3,(H,10,11)/b4-3+,7-5+,9-6+.
What are the key properties of (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid?
(E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid has a molecular weight of 153.18 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid is sourced from PubChem (CID 144596629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).