4-oxodec-9-en-5-ynal

C10H12O2 — CID 135043051

IUPAC4-oxodec-9-en-5-ynal
SMILESC=CCCC#CC(=O)CCC=O
InChIInChI=1S/C10H12O2/c1-2-3-4-5-7-10(12)8-6-9-11/h2,9H,1,3-4,6,8H2
InChIKeyHUBULAWQCVBLNX-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.50
Rot. Bonds5

About 4-oxodec-9-en-5-ynal

4-oxodec-9-en-5-ynal (PubChem CID 135043051) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-oxodec-9-en-5-ynal.

Molecular Properties

Compound Name4-oxodec-9-en-5-ynal
PubChem CID135043051
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-oxodec-9-en-5-ynal
SMILESC=CCCC#CC(=O)CCC=O
InChIInChI=1S/C10H12O2/c1-2-3-4-5-7-10(12)8-6-9-11/h2,9H,1,3-4,6,8H2
InChIKeyHUBULAWQCVBLNX-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-oxodec-9-en-5-ynal 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 4-oxodec-9-en-5-ynal?
The IUPAC name of 4-oxodec-9-en-5-ynal (CID 135043051) is 4-oxodec-9-en-5-ynal.
What is the SMILES notation for 4-oxodec-9-en-5-ynal?
The canonical SMILES for 4-oxodec-9-en-5-ynal is C=CCCC#CC(=O)CCC=O.
What is the InChIKey of 4-oxodec-9-en-5-ynal?
The InChIKey is HUBULAWQCVBLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-3-4-5-7-10(12)8-6-9-11/h2,9H,1,3-4,6,8H2.
What are the key properties of 4-oxodec-9-en-5-ynal?
4-oxodec-9-en-5-ynal has a molecular weight of 164.20 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxodec-9-en-5-ynal is sourced from PubChem (CID 135043051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).