tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate

C29H48O6 — CID 54226017

IUPACtert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate
SMILESCCC=CC=CC1C=CC(CCCCCCCC(=O)OOC(C)(C)C)CC1C(=O)OOC(C)(C)C
InChIInChI=1S/C29H48O6/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/h9-10,15,18,20-21,23-25H,8,11-14,16-17,19,22H2,1-7H3
InChIKeyQFXNIFYTGCTCOH-UHFFFAOYSA-N
MW492.70 g/mol
LogP7.59
Rot. Bonds14

About tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate

tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate (PubChem CID 54226017) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate.

Molecular Properties

Compound Nametert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate
PubChem CID54226017
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Nametert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate
SMILESCCC=CC=CC1C=CC(CCCCCCCC(=O)OOC(C)(C)C)CC1C(=O)OOC(C)(C)C
InChIInChI=1S/C29H48O6/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/h9-10,15,18,20-21,23-25H,8,11-14,16-17,19,22H2,1-7H3
InChIKeyQFXNIFYTGCTCOH-UHFFFAOYSA-N
XLogP7.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.59
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate
CID 23345580
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
tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate
CID 23345530
(1S)-4-[(Z)-6-oxoundec-8-enyl]cyclohex-2-ene-1-carbonitrile
CID 143682179
6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid
CID 101176098
[(9Z,11Z)-tetradeca-9,11-dienyl] (11Z,13Z)-hexadeca-11,13-dienoate
CID 175816594
ditert-butyl 2-methylheptanediperoxoate
CID 101280560
tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
CID 71357143
CID 102504772
CID 102504772
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate?
The IUPAC name of tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate (CID 54226017) is tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate.
What is the SMILES notation for tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate?
The canonical SMILES for tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate is CCC=CC=CC1C=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-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate?
The InChIKey is QFXNIFYTGCTCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6/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/h9-10,15,18,20-21,23-25H,8,11-14,16-17,19,22H2,1-7H3.
What are the key properties of tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate?
tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate has a molecular weight of 492.70 g/mol, XLogP of 7.59, 14 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-hexa-1,3-dienylcyclohex-3-ene-1-carboperoxoate is sourced from PubChem (CID 54226017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).