4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane

C25H50O2 — CID 172745778

IUPAC4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
SMILESCCCOOC1CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C25H50O2/c1-12-17-26-27-20-13-15-25(16-14-20,23(8,9)18-21(2,3)4)24(10,11)19-22(5,6)7/h20H,12-19H2,1-11H3
InChIKeyJRXRLWGEAROZFX-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.20
Rot. Bonds8

About 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane

4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane (PubChem CID 172745778) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane.

Molecular Properties

Compound Name4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
PubChem CID172745778
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
SMILESCCCOOC1CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C25H50O2/c1-12-17-26-27-20-13-15-25(16-14-20,23(8,9)18-21(2,3)4)24(10,11)19-22(5,6)7/h20H,12-19H2,1-11H3
InChIKeyJRXRLWGEAROZFX-UHFFFAOYSA-N
XLogP8.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The IUPAC name of 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane (CID 172745778) is 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane.
What is the SMILES notation for 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The canonical SMILES for 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane is CCCOOC1CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1.
What is the InChIKey of 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The InChIKey is JRXRLWGEAROZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-12-17-26-27-20-13-15-25(16-14-20,23(8,9)18-21(2,3)4)24(10,11)19-22(5,6)7/h20H,12-19H2,1-11H3.
What are the key properties of 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane has a molecular weight of 382.67 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylperoxy-1,1-bis(2,4,4-trimethylpentan-2-yl)cyclohexane is sourced from PubChem (CID 172745778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).