2-[(2R)-butan-2-yl]propanedioic acid

C7H12O4 — CID 51381327

IUPAC2-[(2R)-butan-2-yl]propanedioic acid
SMILESCC[C@@H](C)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H12O4/c1-3-4(2)5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-/m1/s1
InChIKeyIPMIXNDGJJXXJG-SCSAIBSYSA-N
MW160.17 g/mol
LogP0.82
Rot. Bonds4

About 2-[(2R)-butan-2-yl]propanedioic acid

2-[(2R)-butan-2-yl]propanedioic acid (PubChem CID 51381327) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]propanedioic acid
PubChem CID51381327
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-[(2R)-butan-2-yl]propanedioic acid
SMILESCC[C@@H](C)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H12O4/c1-3-4(2)5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-/m1/s1
InChIKeyIPMIXNDGJJXXJG-SCSAIBSYSA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-oxopentanoic acid
CID 189028
Isopropylmalonic acid
CID 69037
3,4-Dimethylpentanoic acid
CID 226113
Butylmalonic acid
CID 10801
2,3-Dimethylpentanoic acid
CID 13183277
Isobutylmalonic acid
CID 78069
2-Methyl-1,1,3-propanetricarboxylic acid
CID 230738
n-Propylmalonic acid
CID 12027
2-Cyclobutylpropanedioic acid
CID 22326130
4-Methyl-3-oxopentanoic acid
CID 440024
(3S)-3,4-Dimethylpentanoic acid
CID 13538955
2,3-Dimethyl-3-hydroxyglutaric acid
CID 21252268

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]propanedioic acid?
The IUPAC name of 2-[(2R)-butan-2-yl]propanedioic acid (CID 51381327) is 2-[(2R)-butan-2-yl]propanedioic acid.
What is the SMILES notation for 2-[(2R)-butan-2-yl]propanedioic acid?
The canonical SMILES for 2-[(2R)-butan-2-yl]propanedioic acid is CC[C@@H](C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2R)-butan-2-yl]propanedioic acid?
The InChIKey is IPMIXNDGJJXXJG-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-4(2)5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]propanedioic acid?
2-[(2R)-butan-2-yl]propanedioic acid has a molecular weight of 160.17 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-butan-2-yl]propanedioic acid is sourced from PubChem (CID 51381327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).