2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one

C6H10O — CID 12998629

IUPAC2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one
SMILES[2H]C1([2H])C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i1D2,2D2,3D2,4D2,5D2
InChIKeyJHIVVAPYMSGYDF-YXALHFAPSA-N
MW108.21 g/mol
LogP1.52
Rot. Bonds

About 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one

2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one (PubChem CID 12998629) has the molecular formula C6H10O and a molecular weight of 108.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one
PubChem CID12998629
Molecular FormulaC6H10O
Molecular Weight108.21 g/mol
Exact Mass108.14
IUPAC Name2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one
SMILES[2H]C1([2H])C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i1D2,2D2,3D2,4D2,5D2
InChIKeyJHIVVAPYMSGYDF-YXALHFAPSA-N
XLogP1.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.21
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one (CID 12998629) is 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one is [2H]C1([2H])C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one?
The InChIKey is JHIVVAPYMSGYDF-YXALHFAPSA-N. The full InChI is InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i1D2,2D2,3D2,4D2,5D2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one?
2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one has a molecular weight of 108.21 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexan-1-one is sourced from PubChem (CID 12998629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).