(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate

C12H22O3 — CID 158287859

IUPAC(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
SMILESCC(=O)OOC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C12H22O3/c1-9(2)11-5-7-12(4,8-6-11)15-14-10(3)13/h9,11H,5-8H2,1-4H3
InChIKeyGKZQGESPIIHSHI-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.09
Rot. Bonds3

About (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate

(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate (PubChem CID 158287859) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
PubChem CID158287859
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate
SMILESCC(=O)OOC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C12H22O3/c1-9(2)11-5-7-12(4,8-6-11)15-14-10(3)13/h9,11H,5-8H2,1-4H3
InChIKeyGKZQGESPIIHSHI-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate?
The IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate (CID 158287859) is (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate.
What is the SMILES notation for (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate?
The canonical SMILES for (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate is CC(=O)OOC1(C)CCC(C(C)C)CC1.
What is the InChIKey of (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate?
The InChIKey is GKZQGESPIIHSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)11-5-7-12(4,8-6-11)15-14-10(3)13/h9,11H,5-8H2,1-4H3.
What are the key properties of (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate?
(1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate has a molecular weight of 214.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-ylcyclohexyl) ethaneperoxoate is sourced from PubChem (CID 158287859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).