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

C54H70O10 — CID 53252900

IUPAC[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(=O)OOC(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C54H70O10/c1-3-5-7-9-11-13-45(55)41-15-17-47(61-49(57)33-53-27-35-19-36(28-53)21-37(20-35)29-53)43(25-41)51(59)63-64-52(60)44-26-42(46(56)14-12-10-8-6-4-2)16-18-48(44)62-50(58)34-54-30-38-22-39(31-54)24-40(23-38)32-54/h15-18,25-26,35-40H,3-14,19-24,27-34H2,1-2H3
InChIKeyBTRQXQJKGIMBBL-UHFFFAOYSA-N
MW879.14 g/mol
LogP12.73
Rot. Bonds22

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

[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate (PubChem CID 53252900) has the molecular formula C54H70O10 and a molecular weight of 879.14 g/mol. Its IUPAC name is [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
PubChem CID53252900
Molecular FormulaC54H70O10
Molecular Weight879.14 g/mol
Exact Mass878.50
IUPAC Name[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(=O)OOC(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C54H70O10/c1-3-5-7-9-11-13-45(55)41-15-17-47(61-49(57)33-53-27-35-19-36(28-53)21-37(20-35)29-53)43(25-41)51(59)63-64-52(60)44-26-42(46(56)14-12-10-8-6-4-2)16-18-48(44)62-50(58)34-54-30-38-22-39(31-54)24-40(23-38)32-54/h15-18,25-26,35-40H,3-14,19-24,27-34H2,1-2H3
InChIKeyBTRQXQJKGIMBBL-UHFFFAOYSA-N
XLogP12.73
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.14
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[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
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
(2-formyl-4-octanoylphenyl) heptanoate
CID 87349678
1-(1-adamantyl)nonan-2-one
CID 114966533
benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
CID 174668186
(2-formyl-4-octanoylphenyl) propanoate
CID 87349272
[2-(2-formylbenzoyl)-4-octanoylphenyl] 3,3-dimethylbutanoate
CID 123260799
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate (CID 53252900) is [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate is CCCCCCCC(=O)c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(=O)OOC(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate?
The InChIKey is BTRQXQJKGIMBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70O10/c1-3-5-7-9-11-13-45(55)41-15-17-47(61-49(57)33-53-27-35-19-36(28-53)21-37(20-35)29-53)43(25-41)51(59)63-64-52(60)44-26-42(46(56)14-12-10-8-6-4-2)16-18-48(44)62-50(58)34-54-30-38-22-39(31-54)24-40(23-38)32-54/h15-18,25-26,35-40H,3-14,19-24,27-34H2,1-2H3.
What are the key properties of [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate?
[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate has a molecular weight of 879.14 g/mol, XLogP of 12.73, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 53252900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).