3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one

C10H18O4 — CID 175129162

IUPAC3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one
SMILESCC(=O)C(C)(C)OOC(C)(C)C(C)=O
InChIInChI=1S/C10H18O4/c1-7(11)9(3,4)13-14-10(5,6)8(2)12/h1-6H3
InChIKeyBAOMVVOEGNCNOK-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.67
Rot. Bonds5

About 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one

3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one (PubChem CID 175129162) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one.

Molecular Properties

Compound Name3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one
PubChem CID175129162
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one
SMILESCC(=O)C(C)(C)OOC(C)(C)C(C)=O
InChIInChI=1S/C10H18O4/c1-7(11)9(3,4)13-14-10(5,6)8(2)12/h1-6H3
InChIKeyBAOMVVOEGNCNOK-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.67
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'}

Analyze 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one?
The IUPAC name of 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one (CID 175129162) is 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one.
What is the SMILES notation for 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one?
The canonical SMILES for 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one is CC(=O)C(C)(C)OOC(C)(C)C(C)=O.
What is the InChIKey of 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one?
The InChIKey is BAOMVVOEGNCNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(11)9(3,4)13-14-10(5,6)8(2)12/h1-6H3.
What are the key properties of 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one?
3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one has a molecular weight of 202.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methyl-3-oxobutan-2-yl)peroxybutan-2-one is sourced from PubChem (CID 175129162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).