carboxy 2,3-dihydroxy-2-methylpropanoate

C5H8O6 — CID 168863408

IUPACcarboxy 2,3-dihydroxy-2-methylpropanoate
SMILESCC(O)(CO)C(=O)OC(=O)O
InChIInChI=1S/C5H8O6/c1-5(10,2-6)3(7)11-4(8)9/h6,10H,2H2,1H3,(H,8,9)
InChIKeyZBTCNHVEEVXIRR-UHFFFAOYSA-N
MW164.11 g/mol
LogP-1.05
Rot. Bonds2

About carboxy 2,3-dihydroxy-2-methylpropanoate

carboxy 2,3-dihydroxy-2-methylpropanoate (PubChem CID 168863408) has the molecular formula C5H8O6 and a molecular weight of 164.11 g/mol. Its IUPAC name is carboxy 2,3-dihydroxy-2-methylpropanoate.

Molecular Properties

Compound Namecarboxy 2,3-dihydroxy-2-methylpropanoate
PubChem CID168863408
Molecular FormulaC5H8O6
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Namecarboxy 2,3-dihydroxy-2-methylpropanoate
SMILESCC(O)(CO)C(=O)OC(=O)O
InChIInChI=1S/C5H8O6/c1-5(10,2-6)3(7)11-4(8)9/h6,10H,2H2,1H3,(H,8,9)
InChIKeyZBTCNHVEEVXIRR-UHFFFAOYSA-N
XLogP-1.05
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxy 2,3-dihydroxy-2-methylpropanoate?
The IUPAC name of carboxy 2,3-dihydroxy-2-methylpropanoate (CID 168863408) is carboxy 2,3-dihydroxy-2-methylpropanoate.
What is the SMILES notation for carboxy 2,3-dihydroxy-2-methylpropanoate?
The canonical SMILES for carboxy 2,3-dihydroxy-2-methylpropanoate is CC(O)(CO)C(=O)OC(=O)O.
What is the InChIKey of carboxy 2,3-dihydroxy-2-methylpropanoate?
The InChIKey is ZBTCNHVEEVXIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6/c1-5(10,2-6)3(7)11-4(8)9/h6,10H,2H2,1H3,(H,8,9).
What are the key properties of carboxy 2,3-dihydroxy-2-methylpropanoate?
carboxy 2,3-dihydroxy-2-methylpropanoate has a molecular weight of 164.11 g/mol, XLogP of -1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 2,3-dihydroxy-2-methylpropanoate is sourced from PubChem (CID 168863408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).