1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate

C20H22O8 — CID 173265193

IUPAC1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
SMILESCCCC(OOC(=O)c1cccc(OC)c1)OOC(=O)c1cccc(OC)c1
InChIInChI=1S/C20H22O8/c1-4-7-18(25-27-19(21)14-8-5-10-16(12-14)23-2)26-28-20(22)15-9-6-11-17(13-15)24-3/h5-6,8-13,18H,4,7H2,1-3H3
InChIKeyFIPSUVMBHISJJT-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.71
Rot. Bonds10

About 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate

1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate (PubChem CID 173265193) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Name1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
PubChem CID173265193
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
SMILESCCCC(OOC(=O)c1cccc(OC)c1)OOC(=O)c1cccc(OC)c1
InChIInChI=1S/C20H22O8/c1-4-7-18(25-27-19(21)14-8-5-10-16(12-14)23-2)26-28-20(22)15-9-6-11-17(13-15)24-3/h5-6,8-13,18H,4,7H2,1-3H3
InChIKeyFIPSUVMBHISJJT-UHFFFAOYSA-N
XLogP3.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(3,4-dimethylbenzoyl)peroxybutyl 3,4-dimethylbenzenecarboperoxoate
CID 173266287
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
1-(4-methoxybenzoyl)peroxypentyl 4-methoxybenzenecarboperoxoate
CID 173266577
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
methane;pentyl 3-methoxybenzoate
CID 175424879
3-methoxybutyl 3-methoxybenzoate
CID 71869294
1-(3,4-dimethoxybenzoyl)peroxydecyl 3,4-dimethoxybenzenecarboperoxoate
CID 173267245
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
1-(2,5-dimethoxybenzoyl)peroxyhexyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266166
hex-1-en-2-yl 3-methoxybenzoate
CID 73010414
3-methoxy-N,N-dipropylbenzamide
CID 669439

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate?
The IUPAC name of 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate (CID 173265193) is 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate.
What is the SMILES notation for 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate?
The canonical SMILES for 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate is CCCC(OOC(=O)c1cccc(OC)c1)OOC(=O)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate?
The InChIKey is FIPSUVMBHISJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-4-7-18(25-27-19(21)14-8-5-10-16(12-14)23-2)26-28-20(22)15-9-6-11-17(13-15)24-3/h5-6,8-13,18H,4,7H2,1-3H3.
What are the key properties of 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate?
1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate has a molecular weight of 390.39 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate is sourced from PubChem (CID 173265193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).