3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid

C10H16O6 — CID 88891507

IUPAC3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid
SMILESCC(=O)C(CC(=O)O)C(O)(C(=O)O)C(C)C
InChIInChI=1S/C10H16O6/c1-5(2)10(16,9(14)15)7(6(3)11)4-8(12)13/h5,7,16H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXRDHUVGSXNFCED-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.14
Rot. Bonds6

About 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid

3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid (PubChem CID 88891507) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid.

Molecular Properties

Compound Name3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid
PubChem CID88891507
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid
SMILESCC(=O)C(CC(=O)O)C(O)(C(=O)O)C(C)C
InChIInChI=1S/C10H16O6/c1-5(2)10(16,9(14)15)7(6(3)11)4-8(12)13/h5,7,16H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyXRDHUVGSXNFCED-UHFFFAOYSA-N
XLogP0.14
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
3-hydroxypentane-1,2,3-tricarboxylic acid
CID 19799958
sodium;hydride;3-hydroxybutane-1,2,3-tricarboxylic acid
CID 175068957
1-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
3-acetylpentanedioic acid
CID 19838981
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936
3-ethyl-2-hydroxy-4-methyl-2-propan-2-ylpentanoic acid
CID 79304533
2-hydroxy-3,4-dimethyl-2-propan-2-ylhexanoic acid
CID 79303592
3,4-dimethyl-5-oxohexanoic acid
CID 13348293
4-acetyl-3-methyl-5-oxohexanoic acid
CID 89387948
3-methylbutanoic acid
CID 20849036
(3R)-4-methyl-3-(trifluoromethyl)pent-4-enoic acid
CID 139414896

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid?
The IUPAC name of 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid (CID 88891507) is 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid.
What is the SMILES notation for 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid?
The canonical SMILES for 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid is CC(=O)C(CC(=O)O)C(O)(C(=O)O)C(C)C.
What is the InChIKey of 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid?
The InChIKey is XRDHUVGSXNFCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-5(2)10(16,9(14)15)7(6(3)11)4-8(12)13/h5,7,16H,4H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid?
3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid has a molecular weight of 232.23 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-hydroxy-2-propan-2-ylpentanedioic acid is sourced from PubChem (CID 88891507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).