1,1,2-trideuteriohex-1-en-3-one

C6H10O — CID 171391309

IUPAC1,1,2-trideuteriohex-1-en-3-one
SMILES[2H]C([2H])=C([2H])C(=O)CCC
InChIInChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3/i2D2,4D
InChIKeyJTHNLKXLWOXOQK-OVLJBECYSA-N
MW101.16 g/mol
LogP1.54
Rot. Bonds3

About 1,1,2-trideuteriohex-1-en-3-one

1,1,2-trideuteriohex-1-en-3-one (PubChem CID 171391309) has the molecular formula C6H10O and a molecular weight of 101.16 g/mol. Its IUPAC name is 1,1,2-trideuteriohex-1-en-3-one.

Molecular Properties

Compound Name1,1,2-trideuteriohex-1-en-3-one
PubChem CID171391309
Molecular FormulaC6H10O
Molecular Weight101.16 g/mol
Exact Mass101.09
IUPAC Name1,1,2-trideuteriohex-1-en-3-one
SMILES[2H]C([2H])=C([2H])C(=O)CCC
InChIInChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3/i2D2,4D
InChIKeyJTHNLKXLWOXOQK-OVLJBECYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.16
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trideuteriohex-1-en-3-one?
The IUPAC name of 1,1,2-trideuteriohex-1-en-3-one (CID 171391309) is 1,1,2-trideuteriohex-1-en-3-one.
What is the SMILES notation for 1,1,2-trideuteriohex-1-en-3-one?
The canonical SMILES for 1,1,2-trideuteriohex-1-en-3-one is [2H]C([2H])=C([2H])C(=O)CCC.
What is the InChIKey of 1,1,2-trideuteriohex-1-en-3-one?
The InChIKey is JTHNLKXLWOXOQK-OVLJBECYSA-N. The full InChI is InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3/i2D2,4D.
What are the key properties of 1,1,2-trideuteriohex-1-en-3-one?
1,1,2-trideuteriohex-1-en-3-one has a molecular weight of 101.16 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trideuteriohex-1-en-3-one is sourced from PubChem (CID 171391309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).