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

C6H12O — CID 71317235

IUPAC1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one
SMILES[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D
InChIKeyJARKCYVAAOWBJS-PSDCQUMKSA-N
MW112.23 g/mol
LogP1.77
Rot. Bonds5

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

1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one (PubChem CID 71317235) has the molecular formula C6H12O and a molecular weight of 112.23 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one
PubChem CID71317235
Molecular FormulaC6H12O
Molecular Weight112.23 g/mol
Exact Mass112.16
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one
SMILES[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D
InChIKeyJARKCYVAAOWBJS-PSDCQUMKSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one (CID 71317235) is 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one is [2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one?
The InChIKey is JARKCYVAAOWBJS-PSDCQUMKSA-N. The full InChI is InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one?
1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one has a molecular weight of 112.23 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexan-1-one is sourced from PubChem (CID 71317235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).