tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate

C29H50O6 — CID 23345580

IUPACtert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate
SMILESCCCC/C=C/C1C=CC(CCCCCCCC(=O)OOC(C)(C)C)CC1C(=O)OOC(C)(C)C
InChIInChI=1S/C29H50O6/c1-8-9-10-15-18-24-21-20-23(22-25(24)27(31)33-35-29(5,6)7)17-14-12-11-13-16-19-26(30)32-34-28(2,3)4/h15,18,20-21,23-25H,8-14,16-17,19,22H2,1-7H3/b18-15+
InChIKeyLZIRTCIAHFWMKE-OBGWFSINSA-N
MW494.71 g/mol
LogP7.82
Rot. Bonds15

About tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate

tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate (PubChem CID 23345580) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate.

Molecular Properties

Compound Nametert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate
PubChem CID23345580
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Nametert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate
SMILESCCCC/C=C/C1C=CC(CCCCCCCC(=O)OOC(C)(C)C)CC1C(=O)OOC(C)(C)C
InChIInChI=1S/C29H50O6/c1-8-9-10-15-18-24-21-20-23(22-25(24)27(31)33-35-29(5,6)7)17-14-12-11-13-16-19-26(30)32-34-28(2,3)4/h15,18,20-21,23-25H,8-14,16-17,19,22H2,1-7H3/b18-15+
InChIKeyLZIRTCIAHFWMKE-OBGWFSINSA-N
XLogP7.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.71
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate with MolForge

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Related Compounds

tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate
CID 54226017
ditert-butyl dodecanediperoxoate
CID 56843822
dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
CID 3085768
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
methyl 8-(2-hex-1-enylcyclopropyl)oct-7-enoate
CID 77365865
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
7-cyclopropylheptyl (Z)-dodec-7-enoate
CID 70636355
tert-butyl (Z)-triacont-21-enoate
CID 132563275
tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate
CID 23345530
6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid
CID 54359075
1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate
CID 20609609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate?
The IUPAC name of tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate (CID 23345580) is tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate.
What is the SMILES notation for tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate?
The canonical SMILES for tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate is CCCC/C=C/C1C=CC(CCCCCCCC(=O)OOC(C)(C)C)CC1C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate?
The InChIKey is LZIRTCIAHFWMKE-OBGWFSINSA-N. The full InChI is InChI=1S/C29H50O6/c1-8-9-10-15-18-24-21-20-23(22-25(24)27(31)33-35-29(5,6)7)17-14-12-11-13-16-19-26(30)32-34-28(2,3)4/h15,18,20-21,23-25H,8-14,16-17,19,22H2,1-7H3/b18-15+.
What are the key properties of tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate?
tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate has a molecular weight of 494.71 g/mol, XLogP of 7.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate is sourced from PubChem (CID 23345580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).