3-propylnona-3,6-dienedial

C12H18O2 — CID 123487393

IUPAC3-propylnona-3,6-dienedial
SMILESCCCC(=CCC=CCC=O)CC=O
InChIInChI=1S/C12H18O2/c1-2-7-12(9-11-14)8-5-3-4-6-10-13/h3-4,8,10-11H,2,5-7,9H2,1H3
InChIKeyYDDUXKOSCIZSGS-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.84
Rot. Bonds8

About 3-propylnona-3,6-dienedial

3-propylnona-3,6-dienedial (PubChem CID 123487393) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-propylnona-3,6-dienedial.

Molecular Properties

Compound Name3-propylnona-3,6-dienedial
PubChem CID123487393
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-propylnona-3,6-dienedial
SMILESCCCC(=CCC=CCC=O)CC=O
InChIInChI=1S/C12H18O2/c1-2-7-12(9-11-14)8-5-3-4-6-10-13/h3-4,8,10-11H,2,5-7,9H2,1H3
InChIKeyYDDUXKOSCIZSGS-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-propylnona-3,6-dienedial 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-3,6-dienedial?
The IUPAC name of 3-propylnona-3,6-dienedial (CID 123487393) is 3-propylnona-3,6-dienedial.
What is the SMILES notation for 3-propylnona-3,6-dienedial?
The canonical SMILES for 3-propylnona-3,6-dienedial is CCCC(=CCC=CCC=O)CC=O.
What is the InChIKey of 3-propylnona-3,6-dienedial?
The InChIKey is YDDUXKOSCIZSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-7-12(9-11-14)8-5-3-4-6-10-13/h3-4,8,10-11H,2,5-7,9H2,1H3.
What are the key properties of 3-propylnona-3,6-dienedial?
3-propylnona-3,6-dienedial has a molecular weight of 194.27 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylnona-3,6-dienedial is sourced from PubChem (CID 123487393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).