benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate

C38H56O8 — CID 18177593

IUPACbenzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate
SMILESCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H46O4.C14H10O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h3-22H2,1-2H3;1-10H
InChIKeyXOXFKMAPHYKJOS-UHFFFAOYSA-N
MW640.86 g/mol
LogP10.44
Rot. Bonds22

About benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate

benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate (PubChem CID 18177593) has the molecular formula C38H56O8 and a molecular weight of 640.86 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate
PubChem CID18177593
Molecular FormulaC38H56O8
Molecular Weight640.86 g/mol
Exact Mass640.40
IUPAC Namebenzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate
SMILESCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H46O4.C14H10O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h3-22H2,1-2H3;1-10H
InChIKeyXOXFKMAPHYKJOS-UHFFFAOYSA-N
XLogP10.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate?
The IUPAC name of benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate (CID 18177593) is benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate.
What is the SMILES notation for benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate?
The canonical SMILES for benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate is CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate?
The InChIKey is XOXFKMAPHYKJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C14H10O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2;15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h3-22H2,1-2H3;1-10H.
What are the key properties of benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate?
benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate has a molecular weight of 640.86 g/mol, XLogP of 10.44, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;dodecanoyl dodecaneperoxoate is sourced from PubChem (CID 18177593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).