butan-2-yl 3,5-dimethoxybenzenecarboperoxoate

C13H18O5 — CID 173266268

IUPACbutan-2-yl 3,5-dimethoxybenzenecarboperoxoate
SMILESCCC(C)OOC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C13H18O5/c1-5-9(2)17-18-13(14)10-6-11(15-3)8-12(7-10)16-4/h6-9H,5H2,1-4H3
InChIKeyLZGYVAKPUSWUGF-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.59
Rot. Bonds6

About butan-2-yl 3,5-dimethoxybenzenecarboperoxoate

butan-2-yl 3,5-dimethoxybenzenecarboperoxoate (PubChem CID 173266268) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is butan-2-yl 3,5-dimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Namebutan-2-yl 3,5-dimethoxybenzenecarboperoxoate
PubChem CID173266268
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namebutan-2-yl 3,5-dimethoxybenzenecarboperoxoate
SMILESCCC(C)OOC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C13H18O5/c1-5-9(2)17-18-13(14)10-6-11(15-3)8-12(7-10)16-4/h6-9H,5H2,1-4H3
InChIKeyLZGYVAKPUSWUGF-UHFFFAOYSA-N
XLogP2.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butan-2-yl 3,5-dimethoxybenzenecarboperoxoate 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

1-methoxypropan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173267332
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
octan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266449
butan-2-yl 2,5-dimethoxybenzenecarboperoxoate
CID 173265640
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
propyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266062
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
3-butan-2-yloxy-5-methoxybenzenecarbothioamide
CID 103567251
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
1-(3,5-dimethoxyphenyl)-2,2-dimethylbutan-1-one
CID 115785481
[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516356
1-(3,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707577

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3,5-dimethoxybenzenecarboperoxoate?
The IUPAC name of butan-2-yl 3,5-dimethoxybenzenecarboperoxoate (CID 173266268) is butan-2-yl 3,5-dimethoxybenzenecarboperoxoate.
What is the SMILES notation for butan-2-yl 3,5-dimethoxybenzenecarboperoxoate?
The canonical SMILES for butan-2-yl 3,5-dimethoxybenzenecarboperoxoate is CCC(C)OOC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of butan-2-yl 3,5-dimethoxybenzenecarboperoxoate?
The InChIKey is LZGYVAKPUSWUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-9(2)17-18-13(14)10-6-11(15-3)8-12(7-10)16-4/h6-9H,5H2,1-4H3.
What are the key properties of butan-2-yl 3,5-dimethoxybenzenecarboperoxoate?
butan-2-yl 3,5-dimethoxybenzenecarboperoxoate has a molecular weight of 254.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3,5-dimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173266268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).