2,2,4-trihydroxy-3,3-dimethylpentanedioic acid

C7H12O7 — CID 142762152

IUPAC2,2,4-trihydroxy-3,3-dimethylpentanedioic acid
SMILESCC(C)(C(O)C(=O)O)C(O)(O)C(=O)O
InChIInChI=1S/C7H12O7/c1-6(2,3(8)4(9)10)7(13,14)5(11)12/h3,8,13-14H,1-2H3,(H,9,10)(H,11,12)
InChIKeyCUHWSELFYFHDHN-UHFFFAOYSA-N
MW208.17 g/mol
LogP-1.78
Rot. Bonds4

About 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid

2,2,4-trihydroxy-3,3-dimethylpentanedioic acid (PubChem CID 142762152) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid.

Molecular Properties

Compound Name2,2,4-trihydroxy-3,3-dimethylpentanedioic acid
PubChem CID142762152
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name2,2,4-trihydroxy-3,3-dimethylpentanedioic acid
SMILESCC(C)(C(O)C(=O)O)C(O)(O)C(=O)O
InChIInChI=1S/C7H12O7/c1-6(2,3(8)4(9)10)7(13,14)5(11)12/h3,8,13-14H,1-2H3,(H,9,10)(H,11,12)
InChIKeyCUHWSELFYFHDHN-UHFFFAOYSA-N
XLogP-1.78
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2,4-trihydroxy-3,3-dimethylpentanedioic 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

bis(2,3-dihydroxy-2-methylbutanedioic acid);bis(oxovanadium)
CID 5255070
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
bis(2,3-dihydroxy-2,3-dimethylbutanedioic acid);bis(oxovanadium)
CID 5255084
3,3,3-trichloro-2,2-dihydroxypropanoic acid
CID 2723815
2-hydroxypropane-1,1,2-tricarboxylic acid
CID 15842075
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
2,2-dihydroxypropanoic acid;(2R)-2,3-dihydroxypropanoic acid
CID 159861269
2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid
CID 141081857
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
2,2-dimethylpropanoic acid
CID 87781698

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid?
The IUPAC name of 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid (CID 142762152) is 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid.
What is the SMILES notation for 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid?
The canonical SMILES for 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid is CC(C)(C(O)C(=O)O)C(O)(O)C(=O)O.
What is the InChIKey of 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid?
The InChIKey is CUHWSELFYFHDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7/c1-6(2,3(8)4(9)10)7(13,14)5(11)12/h3,8,13-14H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid?
2,2,4-trihydroxy-3,3-dimethylpentanedioic acid has a molecular weight of 208.17 g/mol, XLogP of -1.78, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trihydroxy-3,3-dimethylpentanedioic acid is sourced from PubChem (CID 142762152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).