2-hydroxy-3-propan-2-ylbutanedioic acid

C7H12O5 — CID 36

IUPAC2-hydroxy-3-propan-2-ylbutanedioic acid
SMILESCC(C)C(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)
InChIKeyRNQHMTFBUSSBJQ-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.21
Rot. Bonds4

About 2-hydroxy-3-propan-2-ylbutanedioic acid

2-hydroxy-3-propan-2-ylbutanedioic acid (PubChem CID 36) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-hydroxy-3-propan-2-ylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-propan-2-ylbutanedioic acid
PubChem CID36
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name2-hydroxy-3-propan-2-ylbutanedioic acid
SMILESCC(C)C(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)
InChIKeyRNQHMTFBUSSBJQ-UHFFFAOYSA-N
XLogP-0.21
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Isocitric Acid
CID 1198
(+)-D-threo-Isocitric acid
CID 5318532
(2S)-2-Hydroxy-2-(1-methylethyl)butanedioic acid
CID 5280523
3-Isopropylmalate
CID 5462261
4,5-Dideoxy-3-C-methylpentonic acid
CID 8
2-Hydroxy-3-methylbutanedioic acid
CID 558882
2-Isopropylmalic acid
CID 77
Isocitrate(3-)
CID 5460172
D-Erythro-3-Methylmalate
CID 440892
(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
CID 448154
(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid
CID 439238
L-threo-isocitric acid
CID 440409

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-propan-2-ylbutanedioic acid?
The IUPAC name of 2-hydroxy-3-propan-2-ylbutanedioic acid (CID 36) is 2-hydroxy-3-propan-2-ylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-3-propan-2-ylbutanedioic acid?
The canonical SMILES for 2-hydroxy-3-propan-2-ylbutanedioic acid is CC(C)C(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-propan-2-ylbutanedioic acid?
The InChIKey is RNQHMTFBUSSBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-hydroxy-3-propan-2-ylbutanedioic acid?
2-hydroxy-3-propan-2-ylbutanedioic acid has a molecular weight of 176.17 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-propan-2-ylbutanedioic acid is sourced from PubChem (CID 36), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).