3-methoxybutyl 4-methylbenzenecarboperoxoate

C13H18O4 — CID 173267528

IUPAC3-methoxybutyl 4-methylbenzenecarboperoxoate
SMILESCOC(C)CCOOC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4/c1-10-4-6-12(7-5-10)13(14)17-16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3
InChIKeyBUDCWNAJNOOQDW-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.51
Rot. Bonds6

About 3-methoxybutyl 4-methylbenzenecarboperoxoate

3-methoxybutyl 4-methylbenzenecarboperoxoate (PubChem CID 173267528) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-methoxybutyl 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name3-methoxybutyl 4-methylbenzenecarboperoxoate
PubChem CID173267528
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-methoxybutyl 4-methylbenzenecarboperoxoate
SMILESCOC(C)CCOOC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4/c1-10-4-6-12(7-5-10)13(14)17-16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3
InChIKeyBUDCWNAJNOOQDW-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methoxybutyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266525
3-methoxybutyl 4-[ethenyl(diethyl)silyl]benzenecarboperoxoate
CID 173267497
3-methoxybutoxy 3-methoxybutyl carbonate
CID 22901749
methyl 4-(2-methoxyethylperoxycarbonyl)benzoate
CID 58915618
bis(3-methoxybutylperoxy) carbonate
CID 87435267
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl 4-methylbenzenecarboperoxoate?
The IUPAC name of 3-methoxybutyl 4-methylbenzenecarboperoxoate (CID 173267528) is 3-methoxybutyl 4-methylbenzenecarboperoxoate.
What is the SMILES notation for 3-methoxybutyl 4-methylbenzenecarboperoxoate?
The canonical SMILES for 3-methoxybutyl 4-methylbenzenecarboperoxoate is COC(C)CCOOC(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methoxybutyl 4-methylbenzenecarboperoxoate?
The InChIKey is BUDCWNAJNOOQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-10-4-6-12(7-5-10)13(14)17-16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 3-methoxybutyl 4-methylbenzenecarboperoxoate?
3-methoxybutyl 4-methylbenzenecarboperoxoate has a molecular weight of 238.28 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 173267528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).