8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid

C12H22O5 — CID 170087323

IUPAC8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid
SMILESO=C(O)C(CCCCO)C(=O)CCCCCO
InChIInChI=1S/C12H22O5/c13-8-4-1-2-7-11(15)10(12(16)17)6-3-5-9-14/h10,13-14H,1-9H2,(H,16,17)
InChIKeyPPHHPIIKTXRJQS-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.97
Rot. Bonds11

About 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid

8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid (PubChem CID 170087323) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid.

Molecular Properties

Compound Name8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid
PubChem CID170087323
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid
SMILESO=C(O)C(CCCCO)C(=O)CCCCCO
InChIInChI=1S/C12H22O5/c13-8-4-1-2-7-11(15)10(12(16)17)6-3-5-9-14/h10,13-14H,1-9H2,(H,16,17)
InChIKeyPPHHPIIKTXRJQS-UHFFFAOYSA-N
XLogP0.97
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic 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

3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
12-(8-hydroxyoctyl)docosane-10,11,13-trione
CID 22392426
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
2-acetyl-6-hydroxyhexanoic acid
CID 59350415
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
13-pentadecylheptacosane-12,14-dione
CID 141100144
2-(5-methylhexanoyl)undecanoic acid
CID 174761458
2,10-dihydroxydecanoic acid
CID 23158566

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid?
The IUPAC name of 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid (CID 170087323) is 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid.
What is the SMILES notation for 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid?
The canonical SMILES for 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid is O=C(O)C(CCCCO)C(=O)CCCCCO.
What is the InChIKey of 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid?
The InChIKey is PPHHPIIKTXRJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c13-8-4-1-2-7-11(15)10(12(16)17)6-3-5-9-14/h10,13-14H,1-9H2,(H,16,17).
What are the key properties of 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid?
8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid has a molecular weight of 246.30 g/mol, XLogP of 0.97, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-(4-hydroxybutyl)-3-oxooctanoic acid is sourced from PubChem (CID 170087323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).