2-tert-butylperoxy-3-hydroxypropanoic acid

C7H14O5 — CID 88805626

IUPAC2-tert-butylperoxy-3-hydroxypropanoic acid
SMILESCC(C)(C)OOC(CO)C(=O)O
InChIInChI=1S/C7H14O5/c1-7(2,3)12-11-5(4-8)6(9)10/h5,8H,4H2,1-3H3,(H,9,10)
InChIKeyBKZDSOUOGXOHGZ-UHFFFAOYSA-N
MW178.18 g/mol
LogP0.18
Rot. Bonds4

About 2-tert-butylperoxy-3-hydroxypropanoic acid

2-tert-butylperoxy-3-hydroxypropanoic acid (PubChem CID 88805626) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2-tert-butylperoxy-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-tert-butylperoxy-3-hydroxypropanoic acid
PubChem CID88805626
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2-tert-butylperoxy-3-hydroxypropanoic acid
SMILESCC(C)(C)OOC(CO)C(=O)O
InChIInChI=1S/C7H14O5/c1-7(2,3)12-11-5(4-8)6(9)10/h5,8H,4H2,1-3H3,(H,9,10)
InChIKeyBKZDSOUOGXOHGZ-UHFFFAOYSA-N
XLogP0.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.18
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'}

Analyze 2-tert-butylperoxy-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butanoic acid;2-tert-butylperoxybutanoic acid
CID 174997336
(2R)-3-hydroxy-2-methoxypropanoic acid
CID 20849197
2-tert-butylperoxy-8-ethyldodecanoic acid
CID 151967277
3-hydroxy-2-propoxypropanoic acid
CID 87915368
(2S,3R)-2-amino-3-tert-butylperoxybutanoic acid
CID 54222971
2-(2-methylbutan-2-ylperoxy)hexanoic acid
CID 22590317
5-tert-butylperoxy-2-ethylhexanoic acid
CID 87392667
2-(2-methylbutan-2-ylperoxy)heptanoic acid
CID 87434015
CID 159938136
CID 159938136
3-hydroxy-2-(3-sulfopropoxy)propanoic acid
CID 57028128
2-(carboxymethoxymethoxy)-3-hydroxypropanoic acid
CID 71363690
5-butyl-2-tert-butylperoxydodecaneperoxoic acid
CID 172761427

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-3-hydroxypropanoic acid?
The IUPAC name of 2-tert-butylperoxy-3-hydroxypropanoic acid (CID 88805626) is 2-tert-butylperoxy-3-hydroxypropanoic acid.
What is the SMILES notation for 2-tert-butylperoxy-3-hydroxypropanoic acid?
The canonical SMILES for 2-tert-butylperoxy-3-hydroxypropanoic acid is CC(C)(C)OOC(CO)C(=O)O.
What is the InChIKey of 2-tert-butylperoxy-3-hydroxypropanoic acid?
The InChIKey is BKZDSOUOGXOHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-7(2,3)12-11-5(4-8)6(9)10/h5,8H,4H2,1-3H3,(H,9,10).
What are the key properties of 2-tert-butylperoxy-3-hydroxypropanoic acid?
2-tert-butylperoxy-3-hydroxypropanoic acid has a molecular weight of 178.18 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-3-hydroxypropanoic acid is sourced from PubChem (CID 88805626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).