1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane

C8H14O — CID 89398682

IUPAC1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane
SMILES[2H]C1([2H])C(=COC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C8H14O/c1-9-7-8-5-3-2-4-6-8/h7H,2-6H2,1H3/i2D2,3D2,4D2,5D2,6D2
InChIKeyXSYNCAAZZTYJQK-DMFASMMLSA-N
MW136.26 g/mol
LogP2.48
Rot. Bonds1

About 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane

1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane (PubChem CID 89398682) has the molecular formula C8H14O and a molecular weight of 136.26 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane
PubChem CID89398682
Molecular FormulaC8H14O
Molecular Weight136.26 g/mol
Exact Mass136.17
IUPAC Name1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane
SMILES[2H]C1([2H])C(=COC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C8H14O/c1-9-7-8-5-3-2-4-6-8/h7H,2-6H2,1H3/i2D2,3D2,4D2,5D2,6D2
InChIKeyXSYNCAAZZTYJQK-DMFASMMLSA-N
XLogP2.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane (CID 89398682) is 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane is [2H]C1([2H])C(=COC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane?
The InChIKey is XSYNCAAZZTYJQK-DMFASMMLSA-N. The full InChI is InChI=1S/C8H14O/c1-9-7-8-5-3-2-4-6-8/h7H,2-6H2,1H3/i2D2,3D2,4D2,5D2,6D2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane?
1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane has a molecular weight of 136.26 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-(methoxymethylidene)cyclohexane is sourced from PubChem (CID 89398682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).