2-(1-hydroxypropyl)-2-methylbutanedioic acid

C8H14O5 — CID 174477504

IUPAC2-(1-hydroxypropyl)-2-methylbutanedioic acid
SMILESCCC(O)C(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O5/c1-3-5(9)8(2,7(12)13)4-6(10)11/h5,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyBYDIKJCODKIWAE-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.32
Rot. Bonds5

About 2-(1-hydroxypropyl)-2-methylbutanedioic acid

2-(1-hydroxypropyl)-2-methylbutanedioic acid (PubChem CID 174477504) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-(1-hydroxypropyl)-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-(1-hydroxypropyl)-2-methylbutanedioic acid
PubChem CID174477504
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2-(1-hydroxypropyl)-2-methylbutanedioic acid
SMILESCCC(O)C(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O5/c1-3-5(9)8(2,7(12)13)4-6(10)11/h5,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyBYDIKJCODKIWAE-UHFFFAOYSA-N
XLogP0.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(1-hydroxypropyl)-2-methylbutanedioic 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-(diphosphonomethyl)-2-methylbutanedioic acid
CID 21245619
2-but-3-yn-2-yl-2-methylbutanedioic acid
CID 88550616
5-hydroxy-3,3-dimethylheptanoic acid
CID 18717526
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573
3,3-dihydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 141219993
ethyl (2S)-2-[(1R)-1-hydroxypropyl]-2-methylpent-4-enoate
CID 58226973
2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid
CID 154981818
2-ethyl-3-hydroxy-2-(hydroxymethyl)pentanoic acid
CID 57219693
2,2,3-trihydroxybutanoic acid;2,2,3-trihydroxypentanoic acid
CID 175114056
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
3-methyl-3-(2-methylbutanoylamino)pentanoic acid
CID 84589310

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropyl)-2-methylbutanedioic acid?
The IUPAC name of 2-(1-hydroxypropyl)-2-methylbutanedioic acid (CID 174477504) is 2-(1-hydroxypropyl)-2-methylbutanedioic acid.
What is the SMILES notation for 2-(1-hydroxypropyl)-2-methylbutanedioic acid?
The canonical SMILES for 2-(1-hydroxypropyl)-2-methylbutanedioic acid is CCC(O)C(C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(1-hydroxypropyl)-2-methylbutanedioic acid?
The InChIKey is BYDIKJCODKIWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-5(9)8(2,7(12)13)4-6(10)11/h5,9H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(1-hydroxypropyl)-2-methylbutanedioic acid?
2-(1-hydroxypropyl)-2-methylbutanedioic acid has a molecular weight of 190.19 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropyl)-2-methylbutanedioic acid is sourced from PubChem (CID 174477504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).