3-propylnona-2,4-dienoic acid

C12H20O2 — CID 150996965

IUPAC3-propylnona-2,4-dienoic acid
SMILESCCCCC=CC(=CC(=O)O)CCC
InChIInChI=1S/C12H20O2/c1-3-5-6-7-9-11(8-4-2)10-12(13)14/h7,9-10H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyLTHMOLABKQISOY-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.54
Rot. Bonds7

About 3-propylnona-2,4-dienoic acid

3-propylnona-2,4-dienoic acid (PubChem CID 150996965) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-propylnona-2,4-dienoic acid.

Molecular Properties

Compound Name3-propylnona-2,4-dienoic acid
PubChem CID150996965
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-propylnona-2,4-dienoic acid
SMILESCCCCC=CC(=CC(=O)O)CCC
InChIInChI=1S/C12H20O2/c1-3-5-6-7-9-11(8-4-2)10-12(13)14/h7,9-10H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyLTHMOLABKQISOY-UHFFFAOYSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-propylnona-2,4-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 3-propylnona-2,4-dienoic acid?
The IUPAC name of 3-propylnona-2,4-dienoic acid (CID 150996965) is 3-propylnona-2,4-dienoic acid.
What is the SMILES notation for 3-propylnona-2,4-dienoic acid?
The canonical SMILES for 3-propylnona-2,4-dienoic acid is CCCCC=CC(=CC(=O)O)CCC.
What is the InChIKey of 3-propylnona-2,4-dienoic acid?
The InChIKey is LTHMOLABKQISOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-7-9-11(8-4-2)10-12(13)14/h7,9-10H,3-6,8H2,1-2H3,(H,13,14).
What are the key properties of 3-propylnona-2,4-dienoic acid?
3-propylnona-2,4-dienoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylnona-2,4-dienoic acid is sourced from PubChem (CID 150996965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).