butyl 2,5-dimethoxybenzenecarboperoxoate

C13H18O5 — CID 173266594

IUPACbutyl 2,5-dimethoxybenzenecarboperoxoate
SMILESCCCCOOC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H18O5/c1-4-5-8-17-18-13(14)11-9-10(15-2)6-7-12(11)16-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCCEGZIDPQOKNTQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.59
Rot. Bonds7

About butyl 2,5-dimethoxybenzenecarboperoxoate

butyl 2,5-dimethoxybenzenecarboperoxoate (PubChem CID 173266594) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is butyl 2,5-dimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Namebutyl 2,5-dimethoxybenzenecarboperoxoate
PubChem CID173266594
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namebutyl 2,5-dimethoxybenzenecarboperoxoate
SMILESCCCCOOC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H18O5/c1-4-5-8-17-18-13(14)11-9-10(15-2)6-7-12(11)16-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyCCEGZIDPQOKNTQ-UHFFFAOYSA-N
XLogP2.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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': '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

1-(2,5-dimethoxybenzoyl)peroxyhexyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266166
1-(2,5-dimethoxybenzoyl)peroxydodecyl 2,5-dimethoxybenzenecarboperoxoate
CID 173265865
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
butan-2-yl 2,5-dimethoxybenzenecarboperoxoate
CID 173265640
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
2-hydroxyethyl 2,5-dimethoxybenzoate
CID 116862870
2-butoxy-5-methoxybenzoic acid
CID 43213162
[1-(2,5-dimethoxybenzoyl)peroxy-2-ethoxyethyl] 2,5-dimethoxybenzenecarboperoxoate
CID 173266479
1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione
CID 156703603
2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one
CID 114963735
N'-(4-hexoxybenzoyl)-2,5-dimethoxybenzohydrazide
CID 24677398

Frequently Asked Questions

What is the IUPAC name of butyl 2,5-dimethoxybenzenecarboperoxoate?
The IUPAC name of butyl 2,5-dimethoxybenzenecarboperoxoate (CID 173266594) is butyl 2,5-dimethoxybenzenecarboperoxoate.
What is the SMILES notation for butyl 2,5-dimethoxybenzenecarboperoxoate?
The canonical SMILES for butyl 2,5-dimethoxybenzenecarboperoxoate is CCCCOOC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of butyl 2,5-dimethoxybenzenecarboperoxoate?
The InChIKey is CCEGZIDPQOKNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-5-8-17-18-13(14)11-9-10(15-2)6-7-12(11)16-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of butyl 2,5-dimethoxybenzenecarboperoxoate?
butyl 2,5-dimethoxybenzenecarboperoxoate has a molecular weight of 254.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,5-dimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173266594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).