(2E)-2-ethylidenepentanoic acid

C7H12O2 — CID 87529694

IUPAC(2E)-2-ethylidenepentanoic acid
SMILESC/C=C(\CCC)C(=O)O
InChIInChI=1S/C7H12O2/c1-3-5-6(4-2)7(8)9/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+
InChIKeyXHZSXTQKJBTXME-GQCTYLIASA-N
MW128.17 g/mol
LogP1.82
Rot. Bonds3

About (2E)-2-ethylidenepentanoic acid

(2E)-2-ethylidenepentanoic acid (PubChem CID 87529694) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (2E)-2-ethylidenepentanoic acid.

Molecular Properties

Compound Name(2E)-2-ethylidenepentanoic acid
PubChem CID87529694
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(2E)-2-ethylidenepentanoic acid
SMILESC/C=C(\CCC)C(=O)O
InChIInChI=1S/C7H12O2/c1-3-5-6(4-2)7(8)9/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+
InChIKeyXHZSXTQKJBTXME-GQCTYLIASA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-ethylidenepentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidenepentanoic acid?
The IUPAC name of (2E)-2-ethylidenepentanoic acid (CID 87529694) is (2E)-2-ethylidenepentanoic acid.
What is the SMILES notation for (2E)-2-ethylidenepentanoic acid?
The canonical SMILES for (2E)-2-ethylidenepentanoic acid is C/C=C(\CCC)C(=O)O.
What is the InChIKey of (2E)-2-ethylidenepentanoic acid?
The InChIKey is XHZSXTQKJBTXME-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-6(4-2)7(8)9/h4H,3,5H2,1-2H3,(H,8,9)/b6-4+.
What are the key properties of (2E)-2-ethylidenepentanoic acid?
(2E)-2-ethylidenepentanoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidenepentanoic acid is sourced from PubChem (CID 87529694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).