[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate

C68H78O12 — CID 89454925

IUPAC[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C68H78O12/c1-3-5-7-9-11-21-57(69)49-23-25-59(77-61(71)41-67-35-43-27-44(36-67)29-45(28-43)37-67)55(33-49)63(73)51-17-13-15-19-53(51)65(75)79-80-66(76)54-20-16-14-18-52(54)64(74)56-34-50(58(70)22-12-10-8-6-4-2)24-26-60(56)78-62(72)42-68-38-46-30-47(39-68)32-48(31-46)40-68/h13-20,23-26,33-34,43-48H,3-12,21-22,27-32,35-42H2,1-2H3
InChIKeySVRYOMJAGGIKSR-UHFFFAOYSA-N
MW1087.36 g/mol
LogP15.19
Rot. Bonds26

About [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate

[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate (PubChem CID 89454925) has the molecular formula C68H78O12 and a molecular weight of 1087.36 g/mol. Its IUPAC name is [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
PubChem CID89454925
Molecular FormulaC68H78O12
Molecular Weight1087.36 g/mol
Exact Mass1086.55
IUPAC Name[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C68H78O12/c1-3-5-7-9-11-21-57(69)49-23-25-59(77-61(71)41-67-35-43-27-44(36-67)29-45(28-43)37-67)55(33-49)63(73)51-17-13-15-19-53(51)65(75)79-80-66(76)54-20-16-14-18-52(54)64(74)56-34-50(58(70)22-12-10-8-6-4-2)24-26-60(56)78-62(72)42-68-38-46-30-47(39-68)32-48(31-46)40-68/h13-20,23-26,33-34,43-48H,3-12,21-22,27-32,35-42H2,1-2H3
InChIKeySVRYOMJAGGIKSR-UHFFFAOYSA-N
XLogP15.19
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.36
LogP ≤ 515.19
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'}

Analyze [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate with MolForge

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Related Compounds

[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 53252900
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
CID 53252720
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
[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-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
2-O-(1-adamantylmethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6423324
(4-chloronaphthalen-1-yl) 2-(1-adamantyl)acetate
CID 7919987
benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
CID 174668186

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate (CID 89454925) is [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate is CCCCCCCC(=O)c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(=O)c2ccccc2C(=O)OOC(=O)c2ccccc2C(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate?
The InChIKey is SVRYOMJAGGIKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H78O12/c1-3-5-7-9-11-21-57(69)49-23-25-59(77-61(71)41-67-35-43-27-44(36-67)29-45(28-43)37-67)55(33-49)63(73)51-17-13-15-19-53(51)65(75)79-80-66(76)54-20-16-14-18-52(54)64(74)56-34-50(58(70)22-12-10-8-6-4-2)24-26-60(56)78-62(72)42-68-38-46-30-47(39-68)32-48(31-46)40-68/h13-20,23-26,33-34,43-48H,3-12,21-22,27-32,35-42H2,1-2H3.
What are the key properties of [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate?
[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate has a molecular weight of 1087.36 g/mol, XLogP of 15.19, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 89454925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).