8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate

C35H44O8 — CID 23345613

IUPAC8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)OOC(=O)c2ccccc2)CC1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C35H44O8/c1-2-3-4-11-18-28-25-24-27(26-31(28)35(39)43-42-34(38)30-21-14-9-15-22-30)17-10-6-5-7-16-23-32(36)40-41-33(37)29-19-12-8-13-20-29/h8-9,12-15,19-22,24-25,27-28,31H,2-7,10-11,16-18,23,26H2,1H3
InChIKeyJZHKFQPUKCNIMP-UHFFFAOYSA-N
MW592.73 g/mol
LogP8.13
Rot. Bonds16

About 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate

8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate (PubChem CID 23345613) has the molecular formula C35H44O8 and a molecular weight of 592.73 g/mol. Its IUPAC name is 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate.

Molecular Properties

Compound Name8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate
PubChem CID23345613
Molecular FormulaC35H44O8
Molecular Weight592.73 g/mol
Exact Mass592.30
IUPAC Name8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)OOC(=O)c2ccccc2)CC1C(=O)OOC(=O)c1ccccc1
InChIInChI=1S/C35H44O8/c1-2-3-4-11-18-28-25-24-27(26-31(28)35(39)43-42-34(38)30-21-14-9-15-22-30)17-10-6-5-7-16-23-32(36)40-41-33(37)29-19-12-8-13-20-29/h8-9,12-15,19-22,24-25,27-28,31H,2-7,10-11,16-18,23,26H2,1H3
InChIKeyJZHKFQPUKCNIMP-UHFFFAOYSA-N
XLogP8.13
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
CID 3085768
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate;dodecanoyl dodecaneperoxoate
CID 174305038
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate
CID 20609609
undec-10-enoyl benzenecarboperoxoate
CID 14098196
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
benzyl 4-tridecanoyloxybenzoate
CID 22002898
non-1-en-2-yl benzoate
CID 18421349
benzyl heptadecanoate
CID 522569
methyl benzoate;undecan-6-one
CID 174958584

Frequently Asked Questions

What is the IUPAC name of 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate?
The IUPAC name of 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate (CID 23345613) is 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate.
What is the SMILES notation for 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate?
The canonical SMILES for 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate is CCCCCCC1C=CC(CCCCCCCC(=O)OOC(=O)c2ccccc2)CC1C(=O)OOC(=O)c1ccccc1.
What is the InChIKey of 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate?
The InChIKey is JZHKFQPUKCNIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O8/c1-2-3-4-11-18-28-25-24-27(26-31(28)35(39)43-42-34(38)30-21-14-9-15-22-30)17-10-6-5-7-16-23-32(36)40-41-33(37)29-19-12-8-13-20-29/h8-9,12-15,19-22,24-25,27-28,31H,2-7,10-11,16-18,23,26H2,1H3.
What are the key properties of 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate?
8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate has a molecular weight of 592.73 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-benzoylperoxycarbonyl-4-hexylcyclohex-2-en-1-yl)octanoyl benzenecarboperoxoate is sourced from PubChem (CID 23345613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).