2-methylperoxypentanedioic acid

C6H10O6 — CID 87972378

IUPAC2-methylperoxypentanedioic acid
SMILESCOOC(CCC(=O)O)C(=O)O
InChIInChI=1S/C6H10O6/c1-11-12-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyGUWBAVRRUMHJBE-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.12
Rot. Bonds6

About 2-methylperoxypentanedioic acid

2-methylperoxypentanedioic acid (PubChem CID 87972378) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is 2-methylperoxypentanedioic acid.

Molecular Properties

Compound Name2-methylperoxypentanedioic acid
PubChem CID87972378
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name2-methylperoxypentanedioic acid
SMILESCOOC(CCC(=O)O)C(=O)O
InChIInChI=1S/C6H10O6/c1-11-12-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyGUWBAVRRUMHJBE-UHFFFAOYSA-N
XLogP-0.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
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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Related Compounds

(2R)-2-acetyloxypentanedioic acid
CID 150835341
(2S)-2-[hydroxy(propoxy)phosphinothioyl]oxypentanedioic acid
CID 10902197
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
(4S)-4-amino-4-methoxybutanoic acid
CID 146176394
4-diethoxyphosphoryl-5-hydroxypentanoic acid
CID 175815296
2-methylsulfonyloxyheptanedioic acid
CID 57165445
2-(3-carboxypropanoylperoxy)dodecanoic acid
CID 88844168
(3S)-3-methoxyhexanedioic acid
CID 12636073
(4R)-4-hydroxy-5-methoxy-5-oxopentanoic acid
CID 92975324
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
2,7-dimethoxyoctanedioic acid
CID 22717305
4-aminopentanoic acid;ethane
CID 143436801

Frequently Asked Questions

What is the IUPAC name of 2-methylperoxypentanedioic acid?
The IUPAC name of 2-methylperoxypentanedioic acid (CID 87972378) is 2-methylperoxypentanedioic acid.
What is the SMILES notation for 2-methylperoxypentanedioic acid?
The canonical SMILES for 2-methylperoxypentanedioic acid is COOC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-methylperoxypentanedioic acid?
The InChIKey is GUWBAVRRUMHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6/c1-11-12-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-methylperoxypentanedioic acid?
2-methylperoxypentanedioic acid has a molecular weight of 178.14 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylperoxypentanedioic acid is sourced from PubChem (CID 87972378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).