2-acetyl-2-hydroxypentanedioic acid

C7H10O6 — CID 88870171

IUPAC2-acetyl-2-hydroxypentanedioic acid
SMILESCC(=O)C(O)(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H10O6/c1-4(8)7(13,6(11)12)3-2-5(9)10/h13H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyWMFMYQHKLQKRKJ-UHFFFAOYSA-N
MW190.15 g/mol
LogP-0.74
Rot. Bonds5

About 2-acetyl-2-hydroxypentanedioic acid

2-acetyl-2-hydroxypentanedioic acid (PubChem CID 88870171) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 2-acetyl-2-hydroxypentanedioic acid.

Molecular Properties

Compound Name2-acetyl-2-hydroxypentanedioic acid
PubChem CID88870171
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name2-acetyl-2-hydroxypentanedioic acid
SMILESCC(=O)C(O)(CCC(=O)O)C(=O)O
InChIInChI=1S/C7H10O6/c1-4(8)7(13,6(11)12)3-2-5(9)10/h13H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyWMFMYQHKLQKRKJ-UHFFFAOYSA-N
XLogP-0.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4,4-dihydroxyheptanedioic acid
CID 87892288
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
4,4,5-trimethylhex-5-enoic acid
CID 86130262
2-(1-carboxy-2-methylsulfanylethoxy)carbonyl-2-hydroxypentanedioic acid
CID 87816473
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
2,2-diacetamidopentanedioic acid
CID 53422761
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
2-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]pentanedioic acid
CID 162495800
2,2-diacetylhexadecanedioic acid
CID 141134665
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-hydroxypentanedioic acid?
The IUPAC name of 2-acetyl-2-hydroxypentanedioic acid (CID 88870171) is 2-acetyl-2-hydroxypentanedioic acid.
What is the SMILES notation for 2-acetyl-2-hydroxypentanedioic acid?
The canonical SMILES for 2-acetyl-2-hydroxypentanedioic acid is CC(=O)C(O)(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-acetyl-2-hydroxypentanedioic acid?
The InChIKey is WMFMYQHKLQKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c1-4(8)7(13,6(11)12)3-2-5(9)10/h13H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetyl-2-hydroxypentanedioic acid?
2-acetyl-2-hydroxypentanedioic acid has a molecular weight of 190.15 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-hydroxypentanedioic acid is sourced from PubChem (CID 88870171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).