3-acetylpentanedioic acid

C7H10O5 — CID 19838981

IUPAC3-acetylpentanedioic acid
SMILESCC(=O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H10O5/c1-4(8)5(2-6(9)10)3-7(11)12/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyTZPGYCKKEMNHRS-UHFFFAOYSA-N
MW174.15 g/mol
LogP0.14
Rot. Bonds5

About 3-acetylpentanedioic acid

3-acetylpentanedioic acid (PubChem CID 19838981) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 3-acetylpentanedioic acid.

Molecular Properties

Compound Name3-acetylpentanedioic acid
PubChem CID19838981
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name3-acetylpentanedioic acid
SMILESCC(=O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C7H10O5/c1-4(8)5(2-6(9)10)3-7(11)12/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyTZPGYCKKEMNHRS-UHFFFAOYSA-N
XLogP0.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
(2S)-2-ethylbutanedioic acid
CID 6997245
3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid
CID 21340895
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
3,4-dimethyl-5-oxohexanoic acid
CID 13348293
4-acetyl-3-methyl-5-oxohexanoic acid
CID 89387948
trisodium;hydride;propane-1,2,3-tricarboxylic acid
CID 173014092
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
2-(methylcarbamoyl)butanedioic acid
CID 163667054
(2S)-2-propylbutanedioic acid
CID 12648185
3-methylbutanoic acid
CID 20849036
trisodium;hydride;propane-1,2,3-tricarboxylic acid;hydrate
CID 173458635

Frequently Asked Questions

What is the IUPAC name of 3-acetylpentanedioic acid?
The IUPAC name of 3-acetylpentanedioic acid (CID 19838981) is 3-acetylpentanedioic acid.
What is the SMILES notation for 3-acetylpentanedioic acid?
The canonical SMILES for 3-acetylpentanedioic acid is CC(=O)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-acetylpentanedioic acid?
The InChIKey is TZPGYCKKEMNHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(8)5(2-6(9)10)3-7(11)12/h5H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-acetylpentanedioic acid?
3-acetylpentanedioic acid has a molecular weight of 174.15 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylpentanedioic acid is sourced from PubChem (CID 19838981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).