(2E)-4-ethylhepta-2,6-dienoic acid

C9H14O2 — CID 12681390

IUPAC(2E)-4-ethylhepta-2,6-dienoic acid
SMILESC=CCC(/C=C/C(=O)O)CC
InChIInChI=1S/C9H14O2/c1-3-5-8(4-2)6-7-9(10)11/h3,6-8H,1,4-5H2,2H3,(H,10,11)/b7-6+
InChIKeyHKJUCKFBSKKODW-VOTSOKGWSA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds5

About (2E)-4-ethylhepta-2,6-dienoic acid

(2E)-4-ethylhepta-2,6-dienoic acid (PubChem CID 12681390) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E)-4-ethylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-4-ethylhepta-2,6-dienoic acid
PubChem CID12681390
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E)-4-ethylhepta-2,6-dienoic acid
SMILESC=CCC(/C=C/C(=O)O)CC
InChIInChI=1S/C9H14O2/c1-3-5-8(4-2)6-7-9(10)11/h3,6-8H,1,4-5H2,2H3,(H,10,11)/b7-6+
InChIKeyHKJUCKFBSKKODW-VOTSOKGWSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-4-ethylhepta-2,6-dienoic 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)-4-ethylhepta-2,6-dienoic acid?
The IUPAC name of (2E)-4-ethylhepta-2,6-dienoic acid (CID 12681390) is (2E)-4-ethylhepta-2,6-dienoic acid.
What is the SMILES notation for (2E)-4-ethylhepta-2,6-dienoic acid?
The canonical SMILES for (2E)-4-ethylhepta-2,6-dienoic acid is C=CCC(/C=C/C(=O)O)CC.
What is the InChIKey of (2E)-4-ethylhepta-2,6-dienoic acid?
The InChIKey is HKJUCKFBSKKODW-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-5-8(4-2)6-7-9(10)11/h3,6-8H,1,4-5H2,2H3,(H,10,11)/b7-6+.
What are the key properties of (2E)-4-ethylhepta-2,6-dienoic acid?
(2E)-4-ethylhepta-2,6-dienoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-ethylhepta-2,6-dienoic acid is sourced from PubChem (CID 12681390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).