tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate

C30H56O6 — CID 23345530

IUPACtert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate
SMILESCCCCCC1CCC(CCCCCCCCC(=O)OOC(C)(C)C)CC1(C)C(=O)OOC(C)(C)C
InChIInChI=1S/C30H56O6/c1-9-10-15-19-25-22-21-24(23-30(25,8)27(32)34-36-29(5,6)7)18-16-13-11-12-14-17-20-26(31)33-35-28(2,3)4/h24-25H,9-23H2,1-8H3
InChIKeyOTPQWFGAGJXDPG-UHFFFAOYSA-N
MW512.77 g/mol
LogP8.66
Rot. Bonds16

About tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate

tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate (PubChem CID 23345530) has the molecular formula C30H56O6 and a molecular weight of 512.77 g/mol. Its IUPAC name is tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate.

Molecular Properties

Compound Nametert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate
PubChem CID23345530
Molecular FormulaC30H56O6
Molecular Weight512.77 g/mol
Exact Mass512.41
IUPAC Nametert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate
SMILESCCCCCC1CCC(CCCCCCCCC(=O)OOC(C)(C)C)CC1(C)C(=O)OOC(C)(C)C
InChIInChI=1S/C30H56O6/c1-9-10-15-19-25-22-21-24(23-30(25,8)27(32)34-36-29(5,6)7)18-16-13-11-12-14-17-20-26(31)33-35-28(2,3)4/h24-25H,9-23H2,1-8H3
InChIKeyOTPQWFGAGJXDPG-UHFFFAOYSA-N
XLogP8.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.77
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
ditert-butyl dodecanediperoxoate
CID 56843822
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
1-cyclopropyltritriacontan-16-one
CID 175774225
13-cyclopropyltridecyl pentanoate
CID 54121613
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-methylhexan-2-yl nonaneperoxoate
CID 101276253
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate?
The IUPAC name of tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate (CID 23345530) is tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate.
What is the SMILES notation for tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate?
The canonical SMILES for tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate is CCCCCC1CCC(CCCCCCCCC(=O)OOC(C)(C)C)CC1(C)C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate?
The InChIKey is OTPQWFGAGJXDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O6/c1-9-10-15-19-25-22-21-24(23-30(25,8)27(32)34-36-29(5,6)7)18-16-13-11-12-14-17-20-26(31)33-35-28(2,3)4/h24-25H,9-23H2,1-8H3.
What are the key properties of tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate?
tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate has a molecular weight of 512.77 g/mol, XLogP of 8.66, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(9-tert-butylperoxy-9-oxononyl)-1-methyl-2-pentylcyclohexane-1-carboperoxoate is sourced from PubChem (CID 23345530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).