3-methylbutaneperoxoic acid;hydrate

C5H12O4 — CID 174845588

IUPAC3-methylbutaneperoxoic acid;hydrate
SMILESCC(C)CC(=O)OO.O
InChIInChI=1S/C5H10O3.H2O/c1-4(2)3-5(6)8-7;/h4,7H,3H2,1-2H3;1H2
InChIKeyYVBVXBGLTBPZMH-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.22
Rot. Bonds2

About 3-methylbutaneperoxoic acid;hydrate

3-methylbutaneperoxoic acid;hydrate (PubChem CID 174845588) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 3-methylbutaneperoxoic acid;hydrate.

Molecular Properties

Compound Name3-methylbutaneperoxoic acid;hydrate
PubChem CID174845588
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name3-methylbutaneperoxoic acid;hydrate
SMILESCC(C)CC(=O)OO.O
InChIInChI=1S/C5H10O3.H2O/c1-4(2)3-5(6)8-7;/h4,7H,3H2,1-2H3;1H2
InChIKeyYVBVXBGLTBPZMH-UHFFFAOYSA-N
XLogP0.22
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

calcium;hydride;3-methylbutaneperoxoic acid
CID 174798211
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
sulfanyl 3-methylbutanoate
CID 22000008
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate
CID 87718355
nitroso 3-methylbutanoate
CID 174302383
sulfino 3-methylbutanoate
CID 91281138
azidomethyl 3-methylbutanoate
CID 152605157
formyloxymethyl 3-methylbutanoate
CID 19964796
3-methylbutanoyl sulfite
CID 91281137
methanol;4-methylpentan-2-one;hydrate
CID 87964162
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911

Frequently Asked Questions

What is the IUPAC name of 3-methylbutaneperoxoic acid;hydrate?
The IUPAC name of 3-methylbutaneperoxoic acid;hydrate (CID 174845588) is 3-methylbutaneperoxoic acid;hydrate.
What is the SMILES notation for 3-methylbutaneperoxoic acid;hydrate?
The canonical SMILES for 3-methylbutaneperoxoic acid;hydrate is CC(C)CC(=O)OO.O.
What is the InChIKey of 3-methylbutaneperoxoic acid;hydrate?
The InChIKey is YVBVXBGLTBPZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.H2O/c1-4(2)3-5(6)8-7;/h4,7H,3H2,1-2H3;1H2.
What are the key properties of 3-methylbutaneperoxoic acid;hydrate?
3-methylbutaneperoxoic acid;hydrate has a molecular weight of 136.15 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutaneperoxoic acid;hydrate is sourced from PubChem (CID 174845588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).