benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate

C33H44O7 — CID 174668186

IUPACbenzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
SMILESCCCCCCCC(=O)c1ccc(OC(CCCC)C(=O)C(CC)CC)c(C(=O)OOC(=O)c2ccccc2)c1
InChIInChI=1S/C33H44O7/c1-5-9-11-12-16-19-28(34)26-21-22-29(38-30(20-10-6-2)31(35)24(7-3)8-4)27(23-26)33(37)40-39-32(36)25-17-14-13-15-18-25/h13-15,17-18,21-24,30H,5-12,16,19-20H2,1-4H3
InChIKeyLXYYVZGKVDLHEW-UHFFFAOYSA-N
MW552.71 g/mol
LogP8.10
Rot. Bonds18

About benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate

benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate (PubChem CID 174668186) has the molecular formula C33H44O7 and a molecular weight of 552.71 g/mol. Its IUPAC name is benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate.

Molecular Properties

Compound Namebenzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
PubChem CID174668186
Molecular FormulaC33H44O7
Molecular Weight552.71 g/mol
Exact Mass552.31
IUPAC Namebenzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate
SMILESCCCCCCCC(=O)c1ccc(OC(CCCC)C(=O)C(CC)CC)c(C(=O)OOC(=O)c2ccccc2)c1
InChIInChI=1S/C33H44O7/c1-5-9-11-12-16-19-28(34)26-21-22-29(38-30(20-10-6-2)31(35)24(7-3)8-4)27(23-26)33(37)40-39-32(36)25-17-14-13-15-18-25/h13-15,17-18,21-24,30H,5-12,16,19-20H2,1-4H3
InChIKeyLXYYVZGKVDLHEW-UHFFFAOYSA-N
XLogP8.10
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

benzoyl 2-ethoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253035
[2-[2-(3-methylbutanoyloxy)-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 3-methylbutanoate
CID 53252720
[4-octanoyl-2-[2-[2-(5-octanoyl-2-propanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] propanoate
CID 89454804
(2-heptoxycarbonyloxy-5-octanoylbenzoyl) 2-heptoxycarbonyloxy-5-octanoylbenzenecarboperoxoate
CID 53253041
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
[2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzoyl] 2-(2-butan-2-yloxycarbonyloxy-5-octanoylbenzoyl)benzenecarboperoxoate
CID 89454852
benzoyl benzenecarboperoxoate;hexyl 2-ethylhexaneperoxoate
CID 159658456
[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]peroxycarbonyl-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 53252900
1-phenylheptadecan-1-one
CID 577626
2-(4-hexanoylphenoxy)decanoic acid
CID 56969633
[2-[2-[2-[2-[2-(1-adamantyl)acetyl]oxy-5-octanoylbenzoyl]benzoyl]peroxycarbonylbenzoyl]-4-octanoylphenyl] 2-(1-adamantyl)acetate
CID 89454925
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate?
The IUPAC name of benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate (CID 174668186) is benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate.
What is the SMILES notation for benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate?
The canonical SMILES for benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate is CCCCCCCC(=O)c1ccc(OC(CCCC)C(=O)C(CC)CC)c(C(=O)OOC(=O)c2ccccc2)c1.
What is the InChIKey of benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate?
The InChIKey is LXYYVZGKVDLHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O7/c1-5-9-11-12-16-19-28(34)26-21-22-29(38-30(20-10-6-2)31(35)24(7-3)8-4)27(23-26)33(37)40-39-32(36)25-17-14-13-15-18-25/h13-15,17-18,21-24,30H,5-12,16,19-20H2,1-4H3.
What are the key properties of benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate?
benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate has a molecular weight of 552.71 g/mol, XLogP of 8.10, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-(3-ethyl-4-oxononan-5-yl)oxy-5-octanoylbenzenecarboperoxoate is sourced from PubChem (CID 174668186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).