2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid

C19H36O4 — CID 18355888

IUPAC2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid
SMILESCC(C)(C)CCCCC(OOC(C)(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C19H36O4/c1-18(2,3)14-10-9-13-16(17(20)21)22-23-19(4,5)15-11-7-6-8-12-15/h15-16H,6-14H2,1-5H3,(H,20,21)
InChIKeyLTJVQNQMBAUFOC-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.35
Rot. Bonds9

About 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid

2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid (PubChem CID 18355888) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid.

Molecular Properties

Compound Name2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid
PubChem CID18355888
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid
SMILESCC(C)(C)CCCCC(OOC(C)(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C19H36O4/c1-18(2,3)14-10-9-13-16(17(20)21)22-23-19(4,5)15-11-7-6-8-12-15/h15-16H,6-14H2,1-5H3,(H,20,21)
InChIKeyLTJVQNQMBAUFOC-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid?
The IUPAC name of 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid (CID 18355888) is 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid.
What is the SMILES notation for 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid?
The canonical SMILES for 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid is CC(C)(C)CCCCC(OOC(C)(C)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid?
The InChIKey is LTJVQNQMBAUFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-18(2,3)14-10-9-13-16(17(20)21)22-23-19(4,5)15-11-7-6-8-12-15/h15-16H,6-14H2,1-5H3,(H,20,21).
What are the key properties of 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid?
2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid has a molecular weight of 328.49 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylpropan-2-ylperoxy)-7,7-dimethyloctanoic acid is sourced from PubChem (CID 18355888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).