[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate

C40H54O10 — CID 53252720

IUPAC[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC(C)C)c(C(=O)OOC(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC(C)C)c1
InChIInChI=1S/C40H54O10/c1-7-9-11-13-15-17-33(41)29-19-21-35(47-37(43)23-27(3)4)31(25-29)39(45)49-50-40(46)32-26-30(34(42)18-16-14-12-10-8-2)20-22-36(32)48-38(44)24-28(5)6/h19-22,25-28H,7-18,23-24H2,1-6H3
InChIKeyGBZGCHRDGFWSGS-UHFFFAOYSA-N
MW694.86 g/mol
LogP9.60
Rot. Bonds22

About [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate

[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate (PubChem CID 53252720) has the molecular formula C40H54O10 and a molecular weight of 694.86 g/mol. Its IUPAC name is [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
PubChem CID53252720
Molecular FormulaC40H54O10
Molecular Weight694.86 g/mol
Exact Mass694.37
IUPAC Name[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)CC(C)C)c(C(=O)OOC(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC(C)C)c1
InChIInChI=1S/C40H54O10/c1-7-9-11-13-15-17-33(41)29-19-21-35(47-37(43)23-27(3)4)31(25-29)39(45)49-50-40(46)32-26-30(34(42)18-16-14-12-10-8-2)20-22-36(32)48-38(44)24-28(5)6/h19-22,25-28H,7-18,23-24H2,1-6H3
InChIKeyGBZGCHRDGFWSGS-UHFFFAOYSA-N
XLogP9.60
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 59.60
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-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 53252900
(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-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 89454925
[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
benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
CID 174668186
(2-formyl-4-octanoylphenyl) propanoate
CID 87349272
[2-[2-(3-methylbutanoyloxy)benzoyl]peroxycarbonylphenyl] 3-methylbutanoate
CID 53245135
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate?
The IUPAC name of [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate (CID 53252720) is [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate.
What is the SMILES notation for [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate?
The canonical SMILES for [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate is CCCCCCCC(=O)c1ccc(OC(=O)CC(C)C)c(C(=O)OOC(=O)c2cc(C(=O)CCCCCCC)ccc2OC(=O)CC(C)C)c1.
What is the InChIKey of [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate?
The InChIKey is GBZGCHRDGFWSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O10/c1-7-9-11-13-15-17-33(41)29-19-21-35(47-37(43)23-27(3)4)31(25-29)39(45)49-50-40(46)32-26-30(34(42)18-16-14-12-10-8-2)20-22-36(32)48-38(44)24-28(5)6/h19-22,25-28H,7-18,23-24H2,1-6H3.
What are the key properties of [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate?
[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate has a molecular weight of 694.86 g/mol, XLogP of 9.60, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate is sourced from PubChem (CID 53252720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).