(5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane

C12H22O2 — CID 11745695

IUPAC(5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane
SMILES[2H]OOC(CCC1CCCCC1)C(C)=C([2H])[2H]
InChIInChI=1S/C12H22O2/c1-10(2)12(14-13)9-8-11-6-4-3-5-7-11/h11-13H,1,3-9H2,2H3/i1D2/hD
InChIKeyKNQFMKFBRRPEKV-RIAYTAFFSA-N
MW201.32 g/mol
LogP3.78
Rot. Bonds6

About (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane

(5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane (PubChem CID 11745695) has the molecular formula C12H22O2 and a molecular weight of 201.32 g/mol. Its IUPAC name is (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane.

Molecular Properties

Compound Name(5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane
PubChem CID11745695
Molecular FormulaC12H22O2
Molecular Weight201.32 g/mol
Exact Mass201.18
IUPAC Name(5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane
SMILES[2H]OOC(CCC1CCCCC1)C(C)=C([2H])[2H]
InChIInChI=1S/C12H22O2/c1-10(2)12(14-13)9-8-11-6-4-3-5-7-11/h11-13H,1,3-9H2,2H3/i1D2/hD
InChIKeyKNQFMKFBRRPEKV-RIAYTAFFSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane?
The IUPAC name of (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane (CID 11745695) is (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane.
What is the SMILES notation for (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane?
The canonical SMILES for (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane is [2H]OOC(CCC1CCCCC1)C(C)=C([2H])[2H].
What is the InChIKey of (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane?
The InChIKey is KNQFMKFBRRPEKV-RIAYTAFFSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)12(14-13)9-8-11-6-4-3-5-7-11/h11-13H,1,3-9H2,2H3/i1D2/hD.
What are the key properties of (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane?
(5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane has a molecular weight of 201.32 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dideuterio-3-deuterioperoxy-4-methylpent-4-enyl)cyclohexane is sourced from PubChem (CID 11745695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).