3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid

C12H22O6 — CID 58954431

IUPAC3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid
SMILESCCC(C)(C)OC(=O)CCCOOCCC(=O)O
InChIInChI=1S/C12H22O6/c1-4-12(2,3)18-11(15)6-5-8-16-17-9-7-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyLGIPFUCIUWMJDX-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.92
Rot. Bonds10

About 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid

3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid (PubChem CID 58954431) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid
PubChem CID58954431
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid
SMILESCCC(C)(C)OC(=O)CCCOOCCC(=O)O
InChIInChI=1S/C12H22O6/c1-4-12(2,3)18-11(15)6-5-8-16-17-9-7-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyLGIPFUCIUWMJDX-UHFFFAOYSA-N
XLogP1.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-methylbutan-2-yloxy)-5-oxopentoxy]-4-oxobutanoic acid
CID 59270037
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
6-O-(2-methylbutan-2-yl) 1-O-[2-(2-methylbutan-2-yloxy)ethyl] hexanedioate
CID 88904975
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
2-methylbutan-2-yl 7-amino-7-methyloctanoate
CID 163421014
2-methylbutan-2-yl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215
2-methylbutan-2-yl 5-acetamido-5-oxopentanoate
CID 134215821
2-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
CID 139936835
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
1-butylperoxybutane;4,4-dimethylpentanoic acid
CID 158602949
acetamide;butane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177324913
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid?
The IUPAC name of 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid (CID 58954431) is 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid.
What is the SMILES notation for 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid?
The canonical SMILES for 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid is CCC(C)(C)OC(=O)CCCOOCCC(=O)O.
What is the InChIKey of 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid?
The InChIKey is LGIPFUCIUWMJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-4-12(2,3)18-11(15)6-5-8-16-17-9-7-10(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid?
3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid has a molecular weight of 262.30 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylbutan-2-yloxy)-4-oxobutyl]peroxypropanoic acid is sourced from PubChem (CID 58954431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).