3-oxohept-5-ynal

C7H8O2 — CID 23528812

IUPAC3-oxohept-5-ynal
SMILESCC#CCC(=O)CC=O
InChIInChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h6H,4-5H2,1H3
InChIKeyOCXLIVBXMVDNGC-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.56
Rot. Bonds3

About 3-oxohept-5-ynal

3-oxohept-5-ynal (PubChem CID 23528812) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-oxohept-5-ynal.

Molecular Properties

Compound Name3-oxohept-5-ynal
PubChem CID23528812
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3-oxohept-5-ynal
SMILESCC#CCC(=O)CC=O
InChIInChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h6H,4-5H2,1H3
InChIKeyOCXLIVBXMVDNGC-UHFFFAOYSA-N
XLogP0.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-oxohept-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 3-oxohept-5-ynal?
The IUPAC name of 3-oxohept-5-ynal (CID 23528812) is 3-oxohept-5-ynal.
What is the SMILES notation for 3-oxohept-5-ynal?
The canonical SMILES for 3-oxohept-5-ynal is CC#CCC(=O)CC=O.
What is the InChIKey of 3-oxohept-5-ynal?
The InChIKey is OCXLIVBXMVDNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h6H,4-5H2,1H3.
What are the key properties of 3-oxohept-5-ynal?
3-oxohept-5-ynal has a molecular weight of 124.14 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohept-5-ynal is sourced from PubChem (CID 23528812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).