(2S)-2-propylbutanedioic acid

C7H12O4 — CID 12648185

IUPAC(2S)-2-propylbutanedioic acid
SMILESCCC[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyQLTZBYGZXPKHLF-YFKPBYRVSA-N
MW160.17 g/mol
LogP0.96
Rot. Bonds5

About (2S)-2-propylbutanedioic acid

(2S)-2-propylbutanedioic acid (PubChem CID 12648185) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2S)-2-propylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-propylbutanedioic acid
PubChem CID12648185
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(2S)-2-propylbutanedioic acid
SMILESCCC[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyQLTZBYGZXPKHLF-YFKPBYRVSA-N
XLogP0.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
CID 87764035
CID 87764035
(2S)-2-ethylbutanedioic acid
CID 6997245
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
hexane-1,2,5-tricarboxylic acid
CID 14251275
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
calcium;sodium;hydride;2-propylpentanoic acid
CID 174695828
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
disodium;hydride;hydron;bis(2-propylpentanoic acid)
CID 173312027

Frequently Asked Questions

What is the IUPAC name of (2S)-2-propylbutanedioic acid?
The IUPAC name of (2S)-2-propylbutanedioic acid (CID 12648185) is (2S)-2-propylbutanedioic acid.
What is the SMILES notation for (2S)-2-propylbutanedioic acid?
The canonical SMILES for (2S)-2-propylbutanedioic acid is CCC[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-propylbutanedioic acid?
The InChIKey is QLTZBYGZXPKHLF-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-propylbutanedioic acid?
(2S)-2-propylbutanedioic acid has a molecular weight of 160.17 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propylbutanedioic acid is sourced from PubChem (CID 12648185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).