oct-7-en-2-one

C8H14O — CID 19315

IUPACoct-7-en-2-one
SMILESC=CCCCCC(C)=O
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h3H,1,4-7H2,2H3
InChIKeyRXHCEQYNSQNEOK-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds5

About oct-7-en-2-one

oct-7-en-2-one (PubChem CID 19315) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is oct-7-en-2-one.

Molecular Properties

Compound Nameoct-7-en-2-one
PubChem CID19315
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Nameoct-7-en-2-one
SMILESC=CCCCCC(C)=O
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h3H,1,4-7H2,2H3
InChIKeyRXHCEQYNSQNEOK-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze oct-7-en-2-one 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 oct-7-en-2-one?
The IUPAC name of oct-7-en-2-one (CID 19315) is oct-7-en-2-one.
What is the SMILES notation for oct-7-en-2-one?
The canonical SMILES for oct-7-en-2-one is C=CCCCCC(C)=O.
What is the InChIKey of oct-7-en-2-one?
The InChIKey is RXHCEQYNSQNEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h3H,1,4-7H2,2H3.
What are the key properties of oct-7-en-2-one?
oct-7-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-en-2-one is sourced from PubChem (CID 19315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).