butan-2-yl octaneperoxoate

C12H24O3 — CID 151142810

IUPACbutan-2-yl octaneperoxoate
SMILESCCCCCCCC(=O)OOC(C)CC
InChIInChI=1S/C12H24O3/c1-4-6-7-8-9-10-12(13)15-14-11(3)5-2/h11H,4-10H2,1-3H3
InChIKeyMWOFJHTZNPUKGG-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.62
Rot. Bonds9

About butan-2-yl octaneperoxoate

butan-2-yl octaneperoxoate (PubChem CID 151142810) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is butan-2-yl octaneperoxoate.

Molecular Properties

Compound Namebutan-2-yl octaneperoxoate
PubChem CID151142810
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namebutan-2-yl octaneperoxoate
SMILESCCCCCCCC(=O)OOC(C)CC
InChIInChI=1S/C12H24O3/c1-4-6-7-8-9-10-12(13)15-14-11(3)5-2/h11H,4-10H2,1-3H3
InChIKeyMWOFJHTZNPUKGG-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze butan-2-yl octaneperoxoate 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

dibutan-2-yl hexanediperoxoate
CID 137374497
butan-2-yloxy pentaneperoxoate
CID 151530102
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
octanoyl tridecaneperoxoate
CID 141014591
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
butanoyl octaneperoxoate
CID 155389347
undecanoyloxy undecaneperoxoate
CID 88844001
hexan-2-yl butaneperoxoate
CID 88922989
3-methylbutanoyl nonaneperoxoate
CID 155389698
(2-amino-3-methylpentanoyl) hexadecaneperoxoate
CID 140514033
2-methylbutanoyl hexaneperoxoate
CID 155737850

Frequently Asked Questions

What is the IUPAC name of butan-2-yl octaneperoxoate?
The IUPAC name of butan-2-yl octaneperoxoate (CID 151142810) is butan-2-yl octaneperoxoate.
What is the SMILES notation for butan-2-yl octaneperoxoate?
The canonical SMILES for butan-2-yl octaneperoxoate is CCCCCCCC(=O)OOC(C)CC.
What is the InChIKey of butan-2-yl octaneperoxoate?
The InChIKey is MWOFJHTZNPUKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-7-8-9-10-12(13)15-14-11(3)5-2/h11H,4-10H2,1-3H3.
What are the key properties of butan-2-yl octaneperoxoate?
butan-2-yl octaneperoxoate has a molecular weight of 216.32 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl octaneperoxoate is sourced from PubChem (CID 151142810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).