benzene;3-hydroxy-3-methylbutanoic acid

C11H16O3 — CID 67584950

IUPACbenzene;3-hydroxy-3-methylbutanoic acid
SMILESCC(C)(O)CC(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C5H10O3/c1-2-4-6-5-3-1;1-5(2,8)3-4(6)7/h1-6H;8H,3H2,1-2H3,(H,6,7)
InChIKeyAXXQDASCJZNIFJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.92
Rot. Bonds2

About benzene;3-hydroxy-3-methylbutanoic acid

benzene;3-hydroxy-3-methylbutanoic acid (PubChem CID 67584950) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is benzene;3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Namebenzene;3-hydroxy-3-methylbutanoic acid
PubChem CID67584950
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namebenzene;3-hydroxy-3-methylbutanoic acid
SMILESCC(C)(O)CC(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C5H10O3/c1-2-4-6-5-3-1;1-5(2,8)3-4(6)7/h1-6H;8H,3H2,1-2H3,(H,6,7)
InChIKeyAXXQDASCJZNIFJ-UHFFFAOYSA-N
XLogP1.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze benzene;3-hydroxy-3-methylbutanoic 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-hydroxy-3-iodobutanoic acid
CID 174497141
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
4-hydroxy-4-methylpentan-2-one
CID 87257073
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
3,3-dichlorobutanoic acid
CID 56997062
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
CID 174276018
CID 174276018
3,5-dihydroxy-3,4,4-trimethylpentanoic acid
CID 19778708

Frequently Asked Questions

What is the IUPAC name of benzene;3-hydroxy-3-methylbutanoic acid?
The IUPAC name of benzene;3-hydroxy-3-methylbutanoic acid (CID 67584950) is benzene;3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for benzene;3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for benzene;3-hydroxy-3-methylbutanoic acid is CC(C)(O)CC(=O)O.c1ccccc1.
What is the InChIKey of benzene;3-hydroxy-3-methylbutanoic acid?
The InChIKey is AXXQDASCJZNIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H10O3/c1-2-4-6-5-3-1;1-5(2,8)3-4(6)7/h1-6H;8H,3H2,1-2H3,(H,6,7).
What are the key properties of benzene;3-hydroxy-3-methylbutanoic acid?
benzene;3-hydroxy-3-methylbutanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 67584950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).