[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate

C50H54O12 — CID 89454804

IUPAC[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC)c1
InChIInChI=1S/C50H54O12/c1-5-9-11-13-15-25-41(51)33-27-29-43(59-45(53)7-3)39(31-33)47(55)35-21-17-19-23-37(35)49(57)61-62-50(58)38-24-20-18-22-36(38)48(56)40-32-34(28-30-44(40)60-46(54)8-4)42(52)26-16-14-12-10-6-2/h17-24,27-32H,5-16,25-26H2,1-4H3
InChIKeyFNHLLNCUKZWOME-UHFFFAOYSA-N
MW846.97 g/mol
LogP10.79
Rot. Bonds24

About [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate

[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate (PubChem CID 89454804) has the molecular formula C50H54O12 and a molecular weight of 846.97 g/mol. Its IUPAC name is [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
PubChem CID89454804
Molecular FormulaC50H54O12
Molecular Weight846.97 g/mol
Exact Mass846.36
IUPAC Name[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC)c1
InChIInChI=1S/C50H54O12/c1-5-9-11-13-15-25-41(51)33-27-29-43(59-45(53)7-3)39(31-33)47(55)35-21-17-19-23-37(35)49(57)61-62-50(58)38-24-20-18-22-36(38)48(56)40-32-34(28-30-44(40)60-46(54)8-4)42(52)26-16-14-12-10-6-2/h17-24,27-32H,5-16,25-26H2,1-4H3
InChIKeyFNHLLNCUKZWOME-UHFFFAOYSA-N
XLogP10.79
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.97
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
[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-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
CID 123260799
benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253041
[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 53252900
(2-formyl-4-octanoylphenyl) propanoate
CID 87349272
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
CID 174668186
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132

Frequently Asked Questions

What is the IUPAC name of [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate?
The IUPAC name of [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate (CID 89454804) is [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate.
What is the SMILES notation for [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate?
The canonical SMILES for [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate is CCCCCCCC(=O)c1ccc(OC(=O)CC)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC)c1.
What is the InChIKey of [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate?
The InChIKey is FNHLLNCUKZWOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54O12/c1-5-9-11-13-15-25-41(51)33-27-29-43(59-45(53)7-3)39(31-33)47(55)35-21-17-19-23-37(35)49(57)61-62-50(58)38-24-20-18-22-36(38)48(56)40-32-34(28-30-44(40)60-46(54)8-4)42(52)26-16-14-12-10-6-2/h17-24,27-32H,5-16,25-26H2,1-4H3.
What are the key properties of [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate?
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate has a molecular weight of 846.97 g/mol, XLogP of 10.79, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate is sourced from PubChem (CID 89454804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).