2-butoxy-5-hydroxy-3-oxohexanoic acid

C10H18O5 — CID 88610478

IUPAC2-butoxy-5-hydroxy-3-oxohexanoic acid
SMILESCCCCOC(C(=O)O)C(=O)CC(C)O
InChIInChI=1S/C10H18O5/c1-3-4-5-15-9(10(13)14)8(12)6-7(2)11/h7,9,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyXCUPAHWHHLHDLS-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.60
Rot. Bonds8

About 2-butoxy-5-hydroxy-3-oxohexanoic acid

2-butoxy-5-hydroxy-3-oxohexanoic acid (PubChem CID 88610478) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-butoxy-5-hydroxy-3-oxohexanoic acid.

Molecular Properties

Compound Name2-butoxy-5-hydroxy-3-oxohexanoic acid
PubChem CID88610478
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2-butoxy-5-hydroxy-3-oxohexanoic acid
SMILESCCCCOC(C(=O)O)C(=O)CC(C)O
InChIInChI=1S/C10H18O5/c1-3-4-5-15-9(10(13)14)8(12)6-7(2)11/h7,9,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyXCUPAHWHHLHDLS-UHFFFAOYSA-N
XLogP0.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
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 2-butoxy-5-hydroxy-3-oxohexanoic 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-butoxy-3,5-dihydroxyhexanoic acid
CID 88610477
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
2-butoxy-3-hydroxybutanoic acid
CID 57027353
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
CID 150375391
(2S)-2-heptoxypropanoic acid
CID 22301798
4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
CID 87513837
1,1-dibutoxypentane-2,4-dione
CID 57169461
dodecyl 3-hydroxybutanoate
CID 18955122
4-pentoxypentan-2-one
CID 64698356
ethyl 2-butoxy-3-oxobutanoate
CID 87813852
2-ethoxy-2-undecoxyacetic acid
CID 122610994

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-hydroxy-3-oxohexanoic acid?
The IUPAC name of 2-butoxy-5-hydroxy-3-oxohexanoic acid (CID 88610478) is 2-butoxy-5-hydroxy-3-oxohexanoic acid.
What is the SMILES notation for 2-butoxy-5-hydroxy-3-oxohexanoic acid?
The canonical SMILES for 2-butoxy-5-hydroxy-3-oxohexanoic acid is CCCCOC(C(=O)O)C(=O)CC(C)O.
What is the InChIKey of 2-butoxy-5-hydroxy-3-oxohexanoic acid?
The InChIKey is XCUPAHWHHLHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-3-4-5-15-9(10(13)14)8(12)6-7(2)11/h7,9,11H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-butoxy-5-hydroxy-3-oxohexanoic acid?
2-butoxy-5-hydroxy-3-oxohexanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-hydroxy-3-oxohexanoic acid is sourced from PubChem (CID 88610478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).