1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol

C19H38O3 — CID 142684694

IUPAC1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol
SMILESCC(C)(C)CCCCCC(O)OOC(C)(C)C1CCCCC1
InChIInChI=1S/C19H38O3/c1-18(2,3)15-11-7-10-14-17(20)21-22-19(4,5)16-12-8-6-9-13-16/h16-17,20H,6-15H2,1-5H3
InChIKeyLWSONGBIPGIPJT-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.61
Rot. Bonds9

About 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol

1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol (PubChem CID 142684694) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol.

Molecular Properties

Compound Name1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol
PubChem CID142684694
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol
SMILESCC(C)(C)CCCCCC(O)OOC(C)(C)C1CCCCC1
InChIInChI=1S/C19H38O3/c1-18(2,3)15-11-7-10-14-17(20)21-22-19(4,5)16-12-8-6-9-13-16/h16-17,20H,6-15H2,1-5H3
InChIKeyLWSONGBIPGIPJT-UHFFFAOYSA-N
XLogP5.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol?
The IUPAC name of 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol (CID 142684694) is 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol.
What is the SMILES notation for 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol?
The canonical SMILES for 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol is CC(C)(C)CCCCCC(O)OOC(C)(C)C1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol?
The InChIKey is LWSONGBIPGIPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3/c1-18(2,3)15-11-7-10-14-17(20)21-22-19(4,5)16-12-8-6-9-13-16/h16-17,20H,6-15H2,1-5H3.
What are the key properties of 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol?
1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol has a molecular weight of 314.51 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctan-1-ol is sourced from PubChem (CID 142684694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).