benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate

C25H28O8 — CID 53253035

IUPACbenzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)OCC)c(C(=O)OOC(=O)c2ccccc2)c1
InChIInChI=1S/C25H28O8/c1-3-5-6-7-11-14-21(26)19-15-16-22(31-25(29)30-4-2)20(17-19)24(28)33-32-23(27)18-12-9-8-10-13-18/h8-10,12-13,15-17H,3-7,11,14H2,1-2H3
InChIKeyZLUITDYQNZJDNW-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.69
Rot. Bonds11

About benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate

benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate (PubChem CID 53253035) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate.

Molecular Properties

Compound Namebenzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
PubChem CID53253035
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Namebenzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
SMILESCCCCCCCC(=O)c1ccc(OC(=O)OCC)c(C(=O)OOC(=O)c2ccccc2)c1
InChIInChI=1S/C25H28O8/c1-3-5-6-7-11-14-21(26)19-15-16-22(31-25(29)30-4-2)20(17-19)24(28)33-32-23(27)18-12-9-8-10-13-18/h8-10,12-13,15-17H,3-7,11,14H2,1-2H3
InChIKeyZLUITDYQNZJDNW-UHFFFAOYSA-N
XLogP5.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253041
[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
CID 53252720
benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
CID 174668186
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
CID 53245067
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
CID 53244808
[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 53252900
[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 89454925
1-phenylheptadecan-1-one
CID 577626
(4-pentanoylphenyl) benzoate
CID 175812207

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate?
The IUPAC name of benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate (CID 53253035) is benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate.
What is the SMILES notation for benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate?
The canonical SMILES for benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate is CCCCCCCC(=O)c1ccc(OC(=O)OCC)c(C(=O)OOC(=O)c2ccccc2)c1.
What is the InChIKey of benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate?
The InChIKey is ZLUITDYQNZJDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-3-5-6-7-11-14-21(26)19-15-16-22(31-25(29)30-4-2)20(17-19)24(28)33-32-23(27)18-12-9-8-10-13-18/h8-10,12-13,15-17H,3-7,11,14H2,1-2H3.
What are the key properties of benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate?
benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate has a molecular weight of 456.49 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate is sourced from PubChem (CID 53253035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).