[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate

C54H62O14 — CID 89454852

IUPAC[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)OC(C)CC)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)OC(C)CC)c1
InChIInChI=1S/C54H62O14/c1-7-11-13-15-17-27-45(55)37-29-31-47(65-53(61)63-35(5)9-3)43(33-37)49(57)39-23-19-21-25-41(39)51(59)67-68-52(60)42-26-22-20-24-40(42)50(58)44-34-38(46(56)28-18-16-14-12-8-2)30-32-48(44)66-54(62)64-36(6)10-4/h19-26,29-36H,7-18,27-28H2,1-6H3
InChIKeyOQUNHJKIVUQILQ-UHFFFAOYSA-N
MW935.08 g/mol
LogP12.79
Rot. Bonds26

About [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate

[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate (PubChem CID 89454852) has the molecular formula C54H62O14 and a molecular weight of 935.08 g/mol. Its IUPAC name is [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate.

Molecular Properties

Compound Name[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
PubChem CID89454852
Molecular FormulaC54H62O14
Molecular Weight935.08 g/mol
Exact Mass934.41
IUPAC Name[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)OC(C)CC)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)OC(C)CC)c1
InChIInChI=1S/C54H62O14/c1-7-11-13-15-17-27-45(55)37-29-31-47(65-53(61)63-35(5)9-3)43(33-37)49(57)39-23-19-21-25-41(39)51(59)67-68-52(60)42-26-22-20-24-40(42)50(58)44-34-38(46(56)28-18-16-14-12-8-2)30-32-48(44)66-54(62)64-36(6)10-4/h19-26,29-36H,7-18,27-28H2,1-6H3
InChIKeyOQUNHJKIVUQILQ-UHFFFAOYSA-N
XLogP12.79
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.08
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 89454925
[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
CID 53252720
(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253041
benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
CID 123260799
[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 53252900
benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
CID 174668186
(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
CID 53244290
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
[2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzoyl] 2,3-bis(2-butan-2-yloxycarbonyloxyoctanoyl)benzenecarboperoxoate
CID 89454824

Frequently Asked Questions

What is the IUPAC name of [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate?
The IUPAC name of [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate (CID 89454852) is [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate.
What is the SMILES notation for [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate?
The canonical SMILES for [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate is CCCCCCCC(=O)c1ccc(OC(=O)OC(C)CC)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)OC(C)CC)c1.
What is the InChIKey of [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate?
The InChIKey is OQUNHJKIVUQILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62O14/c1-7-11-13-15-17-27-45(55)37-29-31-47(65-53(61)63-35(5)9-3)43(33-37)49(57)39-23-19-21-25-41(39)51(59)67-68-52(60)42-26-22-20-24-40(42)50(58)44-34-38(46(56)28-18-16-14-12-8-2)30-32-48(44)66-54(62)64-36(6)10-4/h19-26,29-36H,7-18,27-28H2,1-6H3.
What are the key properties of [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate?
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate has a molecular weight of 935.08 g/mol, XLogP of 12.79, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate is sourced from PubChem (CID 89454852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).