[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate

C66H98O20 — CID 89454824

IUPAC[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate
SMILESCCCCCCC(OC(=O)OC(C)CC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)OC(C)CC)c2C(=O)C(CCCCCC)OC(=O)OC(C)CC)c1C(=O)C(CCCCCC)OC(=O)OC(C)CC
InChIInChI=1S/C66H98O20/c1-13-21-25-29-39-51(81-63(73)77-43(9)17-5)57(67)47-35-33-37-49(55(47)59(69)53(41-31-27-23-15-3)83-65(75)79-45(11)19-7)61(71)85-86-62(72)50-38-34-36-48(58(68)52(40-30-26-22-14-2)82-64(74)78-44(10)18-6)56(50)60(70)54(42-32-28-24-16-4)84-66(76)80-46(12)20-8/h33-38,43-46,51-54H,13-32,39-42H2,1-12H3
InChIKeyKQAAJOVSPSSWMZ-UHFFFAOYSA-N
MW1211.49 g/mol
LogP16.51
Rot. Bonds42

About [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate

[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate (PubChem CID 89454824) has the molecular formula C66H98O20 and a molecular weight of 1211.49 g/mol. Its IUPAC name is [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate.

Molecular Properties

Compound Name[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate
PubChem CID89454824
Molecular FormulaC66H98O20
Molecular Weight1211.49 g/mol
Exact Mass1210.67
IUPAC Name[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate
SMILESCCCCCCC(OC(=O)OC(C)CC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)OC(C)CC)c2C(=O)C(CCCCCC)OC(=O)OC(C)CC)c1C(=O)C(CCCCCC)OC(=O)OC(C)CC
InChIInChI=1S/C66H98O20/c1-13-21-25-29-39-51(81-63(73)77-43(9)17-5)57(67)47-35-33-37-49(55(47)59(69)53(41-31-27-23-15-3)83-65(75)79-45(11)19-7)61(71)85-86-62(72)50-38-34-36-48(58(68)52(40-30-26-22-14-2)82-64(74)78-44(10)18-6)56(50)60(70)54(42-32-28-24-16-4)84-66(76)80-46(12)20-8/h33-38,43-46,51-54H,13-32,39-42H2,1-12H3
InChIKeyKQAAJOVSPSSWMZ-UHFFFAOYSA-N
XLogP16.51
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.49
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

[2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-pentoxycarbonyloxyoctanoyl)benzenecarboperoxoate
CID 89454758
[1-[3-[2,3-bis[2-(2-ethylbutanoyloxy)octanoyl]benzoyl]peroxycarbonyl-2-[2-(2-ethylbutanoyloxy)octanoyl]phenyl]-1-oxooctan-2-yl] 2-ethylbutanoate
CID 89454801
octan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267701
octan-2-yl naphthalene-1-carboxylate
CID 152706157
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
CID 10880432
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate?
The IUPAC name of [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate (CID 89454824) is [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate.
What is the SMILES notation for [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate?
The canonical SMILES for [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate is CCCCCCC(OC(=O)OC(C)CC)C(=O)c1cccc(C(=O)OOC(=O)c2cccc(C(=O)C(CCCCCC)OC(=O)OC(C)CC)c2C(=O)C(CCCCCC)OC(=O)OC(C)CC)c1C(=O)C(CCCCCC)OC(=O)OC(C)CC.
What is the InChIKey of [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate?
The InChIKey is KQAAJOVSPSSWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H98O20/c1-13-21-25-29-39-51(81-63(73)77-43(9)17-5)57(67)47-35-33-37-49(55(47)59(69)53(41-31-27-23-15-3)83-65(75)79-45(11)19-7)61(71)85-86-62(72)50-38-34-36-48(58(68)52(40-30-26-22-14-2)82-64(74)78-44(10)18-6)56(50)60(70)54(42-32-28-24-16-4)84-66(76)80-46(12)20-8/h33-38,43-46,51-54H,13-32,39-42H2,1-12H3.
What are the key properties of [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate?
[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate has a molecular weight of 1211.49 g/mol, XLogP of 16.51, 42 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate is sourced from PubChem (CID 89454824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).