2-hydroperoxy-3-methylbutanedioic acid

C5H8O6 — CID 174940520

IUPAC2-hydroperoxy-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(OO)C(=O)O
InChIInChI=1S/C5H8O6/c1-2(4(6)7)3(11-10)5(8)9/h2-3,10H,1H3,(H,6,7)(H,8,9)
InChIKeyWSFDUJUWVUJJCM-UHFFFAOYSA-N
MW164.11 g/mol
LogP-0.35
Rot. Bonds4

About 2-hydroperoxy-3-methylbutanedioic acid

2-hydroperoxy-3-methylbutanedioic acid (PubChem CID 174940520) has the molecular formula C5H8O6 and a molecular weight of 164.11 g/mol. Its IUPAC name is 2-hydroperoxy-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-hydroperoxy-3-methylbutanedioic acid
PubChem CID174940520
Molecular FormulaC5H8O6
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Name2-hydroperoxy-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(OO)C(=O)O
InChIInChI=1S/C5H8O6/c1-2(4(6)7)3(11-10)5(8)9/h2-3,10H,1H3,(H,6,7)(H,8,9)
InChIKeyWSFDUJUWVUJJCM-UHFFFAOYSA-N
XLogP-0.35
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-3-methylbutanedioic acid?
The IUPAC name of 2-hydroperoxy-3-methylbutanedioic acid (CID 174940520) is 2-hydroperoxy-3-methylbutanedioic acid.
What is the SMILES notation for 2-hydroperoxy-3-methylbutanedioic acid?
The canonical SMILES for 2-hydroperoxy-3-methylbutanedioic acid is CC(C(=O)O)C(OO)C(=O)O.
What is the InChIKey of 2-hydroperoxy-3-methylbutanedioic acid?
The InChIKey is WSFDUJUWVUJJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6/c1-2(4(6)7)3(11-10)5(8)9/h2-3,10H,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-hydroperoxy-3-methylbutanedioic acid?
2-hydroperoxy-3-methylbutanedioic acid has a molecular weight of 164.11 g/mol, XLogP of -0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-3-methylbutanedioic acid is sourced from PubChem (CID 174940520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).