2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid

C12H20O5 — CID 91109558

IUPAC2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid
SMILESCC(=O)C(C)C(C(=O)O)C(CC(=O)O)C(C)C
InChIInChI=1S/C12H20O5/c1-6(2)9(5-10(14)15)11(12(16)17)7(3)8(4)13/h6-7,9,11H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyLOSRBFPVWSBHMK-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.66
Rot. Bonds7

About 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid

2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid (PubChem CID 91109558) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid.

Molecular Properties

Compound Name2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid
PubChem CID91109558
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid
SMILESCC(=O)C(C)C(C(=O)O)C(CC(=O)O)C(C)C
InChIInChI=1S/C12H20O5/c1-6(2)9(5-10(14)15)11(12(16)17)7(3)8(4)13/h6-7,9,11H,5H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyLOSRBFPVWSBHMK-UHFFFAOYSA-N
XLogP1.66
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-5-oxohexanoic acid
CID 13348293
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
2,3-dimethyl-4-oxopentanoic acid
CID 15560603
(2R,3S)-2,3-di(propan-2-yl)butanedioic acid
CID 95004211
3-acetylpentanedioic acid
CID 19838981
acetic acid;alumane;3-methyl-2-propan-2-ylbutanoic acid
CID 175060887
4-acetyl-3-methyl-5-oxohexanoic acid
CID 89387948
3-methylbutanoic acid
CID 20849036
3,4-dimethylpentan-2-one;sulfane
CID 158809949
3-amino-4,5-diethyl-6-methylheptanoic acid
CID 11321870
2-aminobutanedioic acid;bis(2-aminopropanoic acid)
CID 154929079
dodecane-1,2,3,5,6,7,9,10,11-nonacarboxylic acid
CID 162420625

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid?
The IUPAC name of 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid (CID 91109558) is 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid.
What is the SMILES notation for 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid?
The canonical SMILES for 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid is CC(=O)C(C)C(C(=O)O)C(CC(=O)O)C(C)C.
What is the InChIKey of 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid?
The InChIKey is LOSRBFPVWSBHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-6(2)9(5-10(14)15)11(12(16)17)7(3)8(4)13/h6-7,9,11H,5H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid?
2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid has a molecular weight of 244.29 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutan-2-yl)-3-propan-2-ylpentanedioic acid is sourced from PubChem (CID 91109558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).