2-acetyl-6-hydroxyhexanoic acid

C8H14O4 — CID 59350415

IUPAC2-acetyl-6-hydroxyhexanoic acid
SMILESCC(=O)C(CCCCO)C(=O)O
InChIInChI=1S/C8H14O4/c1-6(10)7(8(11)12)4-2-3-5-9/h7,9H,2-5H2,1H3,(H,11,12)
InChIKeyWNSAFVUDOJZLAH-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.44
Rot. Bonds6

About 2-acetyl-6-hydroxyhexanoic acid

2-acetyl-6-hydroxyhexanoic acid (PubChem CID 59350415) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-acetyl-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-acetyl-6-hydroxyhexanoic acid
PubChem CID59350415
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-acetyl-6-hydroxyhexanoic acid
SMILESCC(=O)C(CCCCO)C(=O)O
InChIInChI=1S/C8H14O4/c1-6(10)7(8(11)12)4-2-3-5-9/h7,9H,2-5H2,1H3,(H,11,12)
InChIKeyWNSAFVUDOJZLAH-UHFFFAOYSA-N
XLogP0.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyl-6-hydroxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-10-bromodecanoic acid
CID 154118814
2-ethoxycarbonyl-6-hydroxyhexanoic acid
CID 54281479
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid
CID 170087323
acetic acid;butane-1,4-diol
CID 53446412
2-acetylhept-6-enoic acid
CID 14867645
2-acetyl-10,10-diphenyldecanoic acid
CID 69432252
acetic acid;azane;butane-1,4-diol
CID 175568117
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
acetic acid;2-(hydroxymethyl)dodecane-1,12-diol
CID 173409455
3-(2-hydroxyethyl)pentane-2,4-dione;iron
CID 174902322
5-acetyl-6-oxoheptanoic acid
CID 21079454

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-hydroxyhexanoic acid?
The IUPAC name of 2-acetyl-6-hydroxyhexanoic acid (CID 59350415) is 2-acetyl-6-hydroxyhexanoic acid.
What is the SMILES notation for 2-acetyl-6-hydroxyhexanoic acid?
The canonical SMILES for 2-acetyl-6-hydroxyhexanoic acid is CC(=O)C(CCCCO)C(=O)O.
What is the InChIKey of 2-acetyl-6-hydroxyhexanoic acid?
The InChIKey is WNSAFVUDOJZLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(10)7(8(11)12)4-2-3-5-9/h7,9H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-acetyl-6-hydroxyhexanoic acid?
2-acetyl-6-hydroxyhexanoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-hydroxyhexanoic acid is sourced from PubChem (CID 59350415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).