1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane

C25H50O4 — CID 160789281

IUPAC1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane
SMILESCCCC(OOC1(OOC(CCC)C(C)(C)C)CC(C)CC(C)(C)C1)C(C)(C)C
InChIInChI=1S/C25H50O4/c1-12-14-20(22(4,5)6)26-28-25(17-19(3)16-24(10,11)18-25)29-27-21(15-13-2)23(7,8)9/h19-21H,12-18H2,1-11H3
InChIKeySBPYAULNBAZFDV-UHFFFAOYSA-N
MW414.67 g/mol
LogP7.85
Rot. Bonds10

About 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane

1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane (PubChem CID 160789281) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane.

Molecular Properties

Compound Name1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane
PubChem CID160789281
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane
SMILESCCCC(OOC1(OOC(CCC)C(C)(C)C)CC(C)CC(C)(C)C1)C(C)(C)C
InChIInChI=1S/C25H50O4/c1-12-14-20(22(4,5)6)26-28-25(17-19(3)16-24(10,11)18-25)29-27-21(15-13-2)23(7,8)9/h19-21H,12-18H2,1-11H3
InChIKeySBPYAULNBAZFDV-UHFFFAOYSA-N
XLogP7.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane?
The IUPAC name of 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane (CID 160789281) is 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane.
What is the SMILES notation for 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane?
The canonical SMILES for 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane is CCCC(OOC1(OOC(CCC)C(C)(C)C)CC(C)CC(C)(C)C1)C(C)(C)C.
What is the InChIKey of 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane?
The InChIKey is SBPYAULNBAZFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-12-14-20(22(4,5)6)26-28-25(17-19(3)16-24(10,11)18-25)29-27-21(15-13-2)23(7,8)9/h19-21H,12-18H2,1-11H3.
What are the key properties of 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane?
1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane has a molecular weight of 414.67 g/mol, XLogP of 7.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,2-dimethylhexan-3-ylperoxy)-3,3,5-trimethylcyclohexane is sourced from PubChem (CID 160789281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).