1-hydroxy-2-(hydroxymethyl)octan-4-one

C9H18O3 — CID 159990980

IUPAC1-hydroxy-2-(hydroxymethyl)octan-4-one
SMILESCCCCC(=O)CC(CO)CO
InChIInChI=1S/C9H18O3/c1-2-3-4-9(12)5-8(6-10)7-11/h8,10-11H,2-7H2,1H3
InChIKeyDETCZRHTGYLMOY-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.74
Rot. Bonds7

About 1-hydroxy-2-(hydroxymethyl)octan-4-one

1-hydroxy-2-(hydroxymethyl)octan-4-one (PubChem CID 159990980) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-hydroxy-2-(hydroxymethyl)octan-4-one.

Molecular Properties

Compound Name1-hydroxy-2-(hydroxymethyl)octan-4-one
PubChem CID159990980
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1-hydroxy-2-(hydroxymethyl)octan-4-one
SMILESCCCCC(=O)CC(CO)CO
InChIInChI=1S/C9H18O3/c1-2-3-4-9(12)5-8(6-10)7-11/h8,10-11H,2-7H2,1H3
InChIKeyDETCZRHTGYLMOY-UHFFFAOYSA-N
XLogP0.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-hydroxy-2-(hydroxymethyl)octan-4-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 1-hydroxy-2-(hydroxymethyl)octan-4-one?
The IUPAC name of 1-hydroxy-2-(hydroxymethyl)octan-4-one (CID 159990980) is 1-hydroxy-2-(hydroxymethyl)octan-4-one.
What is the SMILES notation for 1-hydroxy-2-(hydroxymethyl)octan-4-one?
The canonical SMILES for 1-hydroxy-2-(hydroxymethyl)octan-4-one is CCCCC(=O)CC(CO)CO.
What is the InChIKey of 1-hydroxy-2-(hydroxymethyl)octan-4-one?
The InChIKey is DETCZRHTGYLMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-2-3-4-9(12)5-8(6-10)7-11/h8,10-11H,2-7H2,1H3.
What are the key properties of 1-hydroxy-2-(hydroxymethyl)octan-4-one?
1-hydroxy-2-(hydroxymethyl)octan-4-one has a molecular weight of 174.24 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(hydroxymethyl)octan-4-one is sourced from PubChem (CID 159990980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).