benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate

C46H70O10 — CID 174305038

IUPACbenzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate
SMILESC=C(C)C(=O)OCCCC.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H46O4.C14H10O4.C8H14O2/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;1-4-5-6-10-8(9)7(2)3/h3-22H2,1-2H3;1-10H;2,4-6H2,1,3H3
InChIKeyCULJHSBBNXKVDU-UHFFFAOYSA-N
MW783.06 g/mol
LogP12.35
Rot. Bonds26

About benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate

benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate (PubChem CID 174305038) has the molecular formula C46H70O10 and a molecular weight of 783.06 g/mol. Its IUPAC name is benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate.

Molecular Properties

Compound Namebenzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate
PubChem CID174305038
Molecular FormulaC46H70O10
Molecular Weight783.06 g/mol
Exact Mass782.50
IUPAC Namebenzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate
SMILESC=C(C)C(=O)OCCCC.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H46O4.C14H10O4.C8H14O2/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;1-4-5-6-10-8(9)7(2)3/h3-22H2,1-2H3;1-10H;2,4-6H2,1,3H3
InChIKeyCULJHSBBNXKVDU-UHFFFAOYSA-N
XLogP12.35
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.06
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
CID 58019613
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58800664
1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
CID 21392908
butyl benzoate;hexyl benzoate
CID 22163024
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245

Frequently Asked Questions

What is the IUPAC name of benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate?
The IUPAC name of benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate (CID 174305038) is benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate.
What is the SMILES notation for benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate?
The canonical SMILES for benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate is C=C(C)C(=O)OCCCC.CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC.O=C(OOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate?
The InChIKey is CULJHSBBNXKVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C14H10O4.C8H14O2/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;1-4-5-6-10-8(9)7(2)3/h3-22H2,1-2H3;1-10H;2,4-6H2,1,3H3.
What are the key properties of benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate?
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate has a molecular weight of 783.06 g/mol, XLogP of 12.35, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate is sourced from PubChem (CID 174305038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).