(2R)-2-(3-oxobutyl)butanedioic acid

C8H12O5 — CID 88997259

IUPAC(2R)-2-(3-oxobutyl)butanedioic acid
SMILESCC(=O)CC[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-5(9)2-3-6(8(12)13)4-7(10)11/h6H,2-4H2,1H3,(H,10,11)(H,12,13)/t6-/m1/s1
InChIKeyQDAFLMFKWSUPTK-ZCFIWIBFSA-N
MW188.18 g/mol
LogP0.53
Rot. Bonds6

About (2R)-2-(3-oxobutyl)butanedioic acid

(2R)-2-(3-oxobutyl)butanedioic acid (PubChem CID 88997259) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2R)-2-(3-oxobutyl)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(3-oxobutyl)butanedioic acid
PubChem CID88997259
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(2R)-2-(3-oxobutyl)butanedioic acid
SMILESCC(=O)CC[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-5(9)2-3-6(8(12)13)4-7(10)11/h6H,2-4H2,1H3,(H,10,11)(H,12,13)/t6-/m1/s1
InChIKeyQDAFLMFKWSUPTK-ZCFIWIBFSA-N
XLogP0.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-methyl-3-oxopentyl)butanedioic acid
CID 88992958
2-(3-methoxy-3-oxopropyl)butanedioic acid
CID 54112724
(2R)-2-(3-ethoxy-2-oxopropyl)-5-oxohexanoic acid
CID 58249232
(2S)-2-propylbutanedioic acid
CID 12648185
hexane-1,2,5-tricarboxylic acid
CID 14251275
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
heptane-1,2,7-tricarboxylic acid
CID 86256210
2-(2-methylsulfanylethyl)butanedioic acid
CID 91591111
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-oxobutyl)butanedioic acid?
The IUPAC name of (2R)-2-(3-oxobutyl)butanedioic acid (CID 88997259) is (2R)-2-(3-oxobutyl)butanedioic acid.
What is the SMILES notation for (2R)-2-(3-oxobutyl)butanedioic acid?
The canonical SMILES for (2R)-2-(3-oxobutyl)butanedioic acid is CC(=O)CC[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(3-oxobutyl)butanedioic acid?
The InChIKey is QDAFLMFKWSUPTK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(9)2-3-6(8(12)13)4-7(10)11/h6H,2-4H2,1H3,(H,10,11)(H,12,13)/t6-/m1/s1.
What are the key properties of (2R)-2-(3-oxobutyl)butanedioic acid?
(2R)-2-(3-oxobutyl)butanedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-oxobutyl)butanedioic acid is sourced from PubChem (CID 88997259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).