3-hydroxyoctan-2-one

C8H16O2 — CID 6428543

IUPAC3-hydroxyoctan-2-one
SMILESCCCCCC(O)C(C)=O
InChIInChI=1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3
InChIKeyQWEHQNZGVUHHME-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.52
Rot. Bonds5

About 3-hydroxyoctan-2-one

3-hydroxyoctan-2-one (PubChem CID 6428543) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-hydroxyoctan-2-one.

Molecular Properties

Compound Name3-hydroxyoctan-2-one
PubChem CID6428543
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-hydroxyoctan-2-one
SMILESCCCCCC(O)C(C)=O
InChIInChI=1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3
InChIKeyQWEHQNZGVUHHME-UHFFFAOYSA-N
XLogP1.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hydroxyoctan-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 3-hydroxyoctan-2-one?
The IUPAC name of 3-hydroxyoctan-2-one (CID 6428543) is 3-hydroxyoctan-2-one.
What is the SMILES notation for 3-hydroxyoctan-2-one?
The canonical SMILES for 3-hydroxyoctan-2-one is CCCCCC(O)C(C)=O.
What is the InChIKey of 3-hydroxyoctan-2-one?
The InChIKey is QWEHQNZGVUHHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3.
What are the key properties of 3-hydroxyoctan-2-one?
3-hydroxyoctan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyoctan-2-one is sourced from PubChem (CID 6428543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).