propyl 3,5-dimethoxybenzenecarboperoxoate

C12H16O5 — CID 173266062

IUPACpropyl 3,5-dimethoxybenzenecarboperoxoate
SMILESCCCOOC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C12H16O5/c1-4-5-16-17-12(13)9-6-10(14-2)8-11(7-9)15-3/h6-8H,4-5H2,1-3H3
InChIKeyOSVCJYLWOPXZLX-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.20
Rot. Bonds6

About propyl 3,5-dimethoxybenzenecarboperoxoate

propyl 3,5-dimethoxybenzenecarboperoxoate (PubChem CID 173266062) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is propyl 3,5-dimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Namepropyl 3,5-dimethoxybenzenecarboperoxoate
PubChem CID173266062
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namepropyl 3,5-dimethoxybenzenecarboperoxoate
SMILESCCCOOC(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C12H16O5/c1-4-5-16-17-12(13)9-6-10(14-2)8-11(7-9)15-3/h6-8H,4-5H2,1-3H3
InChIKeyOSVCJYLWOPXZLX-UHFFFAOYSA-N
XLogP2.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.20
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

dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798
butan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266268
2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
2-iodoethyl 3,5-dimethoxybenzoate
CID 21411148
1-methoxypropan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173267332
1-(3,5-dimethoxybenzoyl)peroxydodecyl 3,5-dimethoxybenzenecarboperoxoate
CID 173266087
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820
octan-2-yl 3,5-dimethoxybenzenecarboperoxoate
CID 173266449
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
CID 106452870
3-butoxy-5-methoxybenzoyl chloride
CID 88582217

Frequently Asked Questions

What is the IUPAC name of propyl 3,5-dimethoxybenzenecarboperoxoate?
The IUPAC name of propyl 3,5-dimethoxybenzenecarboperoxoate (CID 173266062) is propyl 3,5-dimethoxybenzenecarboperoxoate.
What is the SMILES notation for propyl 3,5-dimethoxybenzenecarboperoxoate?
The canonical SMILES for propyl 3,5-dimethoxybenzenecarboperoxoate is CCCOOC(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of propyl 3,5-dimethoxybenzenecarboperoxoate?
The InChIKey is OSVCJYLWOPXZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-5-16-17-12(13)9-6-10(14-2)8-11(7-9)15-3/h6-8H,4-5H2,1-3H3.
What are the key properties of propyl 3,5-dimethoxybenzenecarboperoxoate?
propyl 3,5-dimethoxybenzenecarboperoxoate has a molecular weight of 240.25 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,5-dimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173266062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).