3-hydroxy-5-methyl-4-oxohexanoate

C7H11O4- — CID 165382427

IUPAC3-hydroxy-5-methyl-4-oxohexanoate
SMILESCC(C)C(=O)C(O)CC(=O)[O-]
InChIInChI=1S/C7H12O4/c1-4(2)7(11)5(8)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/p-1
InChIKeyYTKYEABMIVFKDA-UHFFFAOYSA-M
MW159.16 g/mol
LogP-1.29
Rot. Bonds4

About 3-hydroxy-5-methyl-4-oxohexanoate

3-hydroxy-5-methyl-4-oxohexanoate (PubChem CID 165382427) has the molecular formula C7H11O4- and a molecular weight of 159.16 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name3-hydroxy-5-methyl-4-oxohexanoate
PubChem CID165382427
Molecular FormulaC7H11O4-
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name3-hydroxy-5-methyl-4-oxohexanoate
SMILESCC(C)C(=O)C(O)CC(=O)[O-]
InChIInChI=1S/C7H12O4/c1-4(2)7(11)5(8)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/p-1
InChIKeyYTKYEABMIVFKDA-UHFFFAOYSA-M
XLogP-1.29
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-5-methyl-4-oxohexanoate 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

tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disilver;2-hydroxybutanedioate
CID 14299093
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
disodium bis(3-hydroxybutanoate)
CID 140970617
potassium (3R)-3-hydroxybutanoate
CID 23704427
cadmium(2+);2-hydroxybutanedioate
CID 87607349
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
sodium (3S)-3,4-dihydroxy-4-oxobutanoate
CID 24802275
2-hydroxybutanedioate;oxozirconium(2+)
CID 87184139
sodium 3,4-dihydroxy-4-oxobutanoate
CID 23678821
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-4-oxohexanoate?
The IUPAC name of 3-hydroxy-5-methyl-4-oxohexanoate (CID 165382427) is 3-hydroxy-5-methyl-4-oxohexanoate.
What is the SMILES notation for 3-hydroxy-5-methyl-4-oxohexanoate?
The canonical SMILES for 3-hydroxy-5-methyl-4-oxohexanoate is CC(C)C(=O)C(O)CC(=O)[O-].
What is the InChIKey of 3-hydroxy-5-methyl-4-oxohexanoate?
The InChIKey is YTKYEABMIVFKDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4/c1-4(2)7(11)5(8)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/p-1.
What are the key properties of 3-hydroxy-5-methyl-4-oxohexanoate?
3-hydroxy-5-methyl-4-oxohexanoate has a molecular weight of 159.16 g/mol, XLogP of -1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-4-oxohexanoate is sourced from PubChem (CID 165382427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).