4-(2-oxoethenyl)octanedial

C10H14O3 — CID 162691295

IUPAC4-(2-oxoethenyl)octanedial
SMILESO=C=CC(CCC=O)CCCC=O
InChIInChI=1S/C10H14O3/c11-7-2-1-4-10(6-9-13)5-3-8-12/h6-8,10H,1-5H2
InChIKeyFRUXRMINYMBWGD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.34
Rot. Bonds8

About 4-(2-oxoethenyl)octanedial

4-(2-oxoethenyl)octanedial (PubChem CID 162691295) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-(2-oxoethenyl)octanedial.

Molecular Properties

Compound Name4-(2-oxoethenyl)octanedial
PubChem CID162691295
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name4-(2-oxoethenyl)octanedial
SMILESO=C=CC(CCC=O)CCCC=O
InChIInChI=1S/C10H14O3/c11-7-2-1-4-10(6-9-13)5-3-8-12/h6-8,10H,1-5H2
InChIKeyFRUXRMINYMBWGD-UHFFFAOYSA-N
XLogP1.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-oxoethenyl)octanedial with MolForge

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

Launch Full Analysis

Related Compounds

pentadecanedial
CID 22887412
hydron;pentanedial
CID 87858118
pentanedial;silane
CID 173075190
5,5-dinitropentanal
CID 173217833
alumane;5-methylheptanal
CID 175597367
2-propylpentanedial
CID 86120951
6-ethenyldecanal
CID 18790893
2-undecylpentadecanedial
CID 91207185
CID 20816022
CID 20816022
12-hydroxytridecanal
CID 11961599
6,6-dichloro-5-phosphanylhexanal
CID 87231050
1-chloro-6-oxohexane-2-sulfinate
CID 174303226

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoethenyl)octanedial?
The IUPAC name of 4-(2-oxoethenyl)octanedial (CID 162691295) is 4-(2-oxoethenyl)octanedial.
What is the SMILES notation for 4-(2-oxoethenyl)octanedial?
The canonical SMILES for 4-(2-oxoethenyl)octanedial is O=C=CC(CCC=O)CCCC=O.
What is the InChIKey of 4-(2-oxoethenyl)octanedial?
The InChIKey is FRUXRMINYMBWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-7-2-1-4-10(6-9-13)5-3-8-12/h6-8,10H,1-5H2.
What are the key properties of 4-(2-oxoethenyl)octanedial?
4-(2-oxoethenyl)octanedial has a molecular weight of 182.22 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoethenyl)octanedial is sourced from PubChem (CID 162691295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).