2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane

C25H50O4 — CID 101294802

IUPAC2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
SMILESCCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)CCCC(C)C1(C)C
InChIInChI=1S/C25H50O4/c1-10-12-14-18-22(4,5)26-28-25(20-16-17-21(3)24(25,8)9)29-27-23(6,7)19-15-13-11-2/h21H,10-20H2,1-9H3
InChIKeyYBBKPOIIKUUPMW-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.14
Rot. Bonds14

About 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane

2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane (PubChem CID 101294802) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane.

Molecular Properties

Compound Name2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
PubChem CID101294802
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
SMILESCCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)CCCC(C)C1(C)C
InChIInChI=1S/C25H50O4/c1-10-12-14-18-22(4,5)26-28-25(20-16-17-21(3)24(25,8)9)29-27-23(6,7)19-15-13-11-2/h21H,10-20H2,1-9H3
InChIKeyYBBKPOIIKUUPMW-UHFFFAOYSA-N
XLogP8.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane
CID 101294812
2,4,6-trimethyl-1,1-bis(2-methylhexan-2-ylperoxy)cyclohexane
CID 101294728
2,2-bis(3-ethylhexan-3-ylperoxy)-1,1,3-trimethylcyclohexane
CID 101294833
2-tert-butylperoxy-2-methylheptane
CID 21475586
1-(1,2,2,3-tetramethylcyclohexyl)ethane-1,1-diol
CID 142654820
2-methoxyperoxy-2-methyldecane
CID 90108223
2-methoxyperoxy-2-methylnonane
CID 90108222
1-[bis(2-methylpentan-2-ylperoxy)methyl]-1,3-dimethylcyclohexane
CID 141049093
1,2-bis(2-methylpentan-2-ylperoxy)cyclohexane-1-carboxylic acid
CID 87989035
1-(aminomethyl)-2-methyl-N-propylcyclopentan-1-amine
CID 65045216
2-methylicosan-2-yloxysilane
CID 173002328
1,1,4-trimethyl-2,2-bis(3-methylhexan-3-ylperoxy)cyclohexane
CID 101294749

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The IUPAC name of 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane (CID 101294802) is 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane.
What is the SMILES notation for 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The canonical SMILES for 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane is CCCCCC(C)(C)OOC1(OOC(C)(C)CCCCC)CCCC(C)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
The InChIKey is YBBKPOIIKUUPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-10-12-14-18-22(4,5)26-28-25(20-16-17-21(3)24(25,8)9)29-27-23(6,7)19-15-13-11-2/h21H,10-20H2,1-9H3.
What are the key properties of 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane?
2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane has a molecular weight of 414.67 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-1,1-bis(2-methylheptan-2-ylperoxy)cyclohexane is sourced from PubChem (CID 101294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).