8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate

C25H28O7 — CID 150942028

IUPAC8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(C(=O)OOC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O7/c1-2-23(26)30-19-11-6-4-3-5-10-18-29-22-16-14-21(15-17-22)25(28)32-31-24(27)20-12-8-7-9-13-20/h2,7-9,12-17H,1,3-6,10-11,18-19H2
InChIKeyLIGKUGJIWQLYGQ-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.06
Rot. Bonds13

About 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate

8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate (PubChem CID 150942028) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate.

Molecular Properties

Compound Name8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
PubChem CID150942028
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccc(C(=O)OOC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H28O7/c1-2-23(26)30-19-11-6-4-3-5-10-18-29-22-16-14-21(15-17-22)25(28)32-31-24(27)20-12-8-7-9-13-20/h2,7-9,12-17H,1,3-6,10-11,18-19H2
InChIKeyLIGKUGJIWQLYGQ-UHFFFAOYSA-N
XLogP5.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
CID 140974626
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate?
The IUPAC name of 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate (CID 150942028) is 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate.
What is the SMILES notation for 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate?
The canonical SMILES for 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate is C=CC(=O)OCCCCCCCCOc1ccc(C(=O)OOC(=O)c2ccccc2)cc1.
What is the InChIKey of 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate?
The InChIKey is LIGKUGJIWQLYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-2-23(26)30-19-11-6-4-3-5-10-18-29-22-16-14-21(15-17-22)25(28)32-31-24(27)20-12-8-7-9-13-20/h2,7-9,12-17H,1,3-6,10-11,18-19H2.
What are the key properties of 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate?
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate has a molecular weight of 440.49 g/mol, XLogP of 5.06, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate is sourced from PubChem (CID 150942028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).