(4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate

C12H22O5 — CID 59188726

IUPAC(4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate
SMILESCC(=O)OOC1(OO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22O5/c1-9(13)15-17-12(16-14)7-5-10(6-8-12)11(2,3)4/h10,14H,5-8H2,1-4H3
InChIKeyCSCIPNFINAAJTL-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.90
Rot. Bonds3

About (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate

(4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate (PubChem CID 59188726) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate.

Molecular Properties

Compound Name(4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate
PubChem CID59188726
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate
SMILESCC(=O)OOC1(OO)CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22O5/c1-9(13)15-17-12(16-14)7-5-10(6-8-12)11(2,3)4/h10,14H,5-8H2,1-4H3
InChIKeyCSCIPNFINAAJTL-UHFFFAOYSA-N
XLogP2.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate?
The IUPAC name of (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate (CID 59188726) is (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate.
What is the SMILES notation for (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate?
The canonical SMILES for (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate is CC(=O)OOC1(OO)CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate?
The InChIKey is CSCIPNFINAAJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-9(13)15-17-12(16-14)7-5-10(6-8-12)11(2,3)4/h10,14H,5-8H2,1-4H3.
What are the key properties of (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate?
(4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate has a molecular weight of 246.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1-hydroperoxycyclohexyl) ethaneperoxoate is sourced from PubChem (CID 59188726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).