3-methylbutanoyl 2-methylbutaneperoxoate

C10H18O4 — CID 155389619

IUPAC3-methylbutanoyl 2-methylbutaneperoxoate
SMILESCCC(C)C(=O)OOC(=O)CC(C)C
InChIInChI=1S/C10H18O4/c1-5-8(4)10(12)14-13-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyWVCHHZUPGXHOBA-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.08
Rot. Bonds4

About 3-methylbutanoyl 2-methylbutaneperoxoate

3-methylbutanoyl 2-methylbutaneperoxoate (PubChem CID 155389619) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-methylbutanoyl 2-methylbutaneperoxoate.

Molecular Properties

Compound Name3-methylbutanoyl 2-methylbutaneperoxoate
PubChem CID155389619
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-methylbutanoyl 2-methylbutaneperoxoate
SMILESCCC(C)C(=O)OOC(=O)CC(C)C
InChIInChI=1S/C10H18O4/c1-5-8(4)10(12)14-13-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyWVCHHZUPGXHOBA-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
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

3-methylbutanoyl 2-methylpentaneperoxoate
CID 155389709
3-methylbutanoyl 2-methylbutanoate
CID 87157626
2-methylbutanoyl hexaneperoxoate
CID 155737850
2-hydroxybutyl 3-methylbutanoate
CID 23057192
3-methylbutanoyl nonaneperoxoate
CID 155389698
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2,5-dimethylheptan-4-one
CID 12580686
2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
ethane;ethyl 2-methylbutanoate
CID 144747106
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
CID 90779876

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoyl 2-methylbutaneperoxoate?
The IUPAC name of 3-methylbutanoyl 2-methylbutaneperoxoate (CID 155389619) is 3-methylbutanoyl 2-methylbutaneperoxoate.
What is the SMILES notation for 3-methylbutanoyl 2-methylbutaneperoxoate?
The canonical SMILES for 3-methylbutanoyl 2-methylbutaneperoxoate is CCC(C)C(=O)OOC(=O)CC(C)C.
What is the InChIKey of 3-methylbutanoyl 2-methylbutaneperoxoate?
The InChIKey is WVCHHZUPGXHOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-8(4)10(12)14-13-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-methylbutanoyl 2-methylbutaneperoxoate?
3-methylbutanoyl 2-methylbutaneperoxoate has a molecular weight of 202.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoyl 2-methylbutaneperoxoate is sourced from PubChem (CID 155389619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).