4-deuteriohexan-2-one

C6H12O — CID 59118879

IUPAC4-deuteriohexan-2-one
SMILES[2H]C(CC)CC(C)=O
InChIInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3/i4D
InChIKeyQQZOPKMRPOGIEB-QYKNYGDISA-N
MW101.17 g/mol
LogP1.77
Rot. Bonds3

About 4-deuteriohexan-2-one

4-deuteriohexan-2-one (PubChem CID 59118879) has the molecular formula C6H12O and a molecular weight of 101.17 g/mol. Its IUPAC name is 4-deuteriohexan-2-one.

Molecular Properties

Compound Name4-deuteriohexan-2-one
PubChem CID59118879
Molecular FormulaC6H12O
Molecular Weight101.17 g/mol
Exact Mass101.10
IUPAC Name4-deuteriohexan-2-one
SMILES[2H]C(CC)CC(C)=O
InChIInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3/i4D
InChIKeyQQZOPKMRPOGIEB-QYKNYGDISA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

palladium;pentan-2-one
CID 174766041
pentan-2-one;zinc
CID 88629307
3-deuteriobutan-2-one
CID 159540848
hexane-2,5-dione
CID 8035
CID 171375174
CID 171375174
CID 158726547
CID 158726547
butane-2,3-dione;pentan-2-one
CID 160941626
tris(butan-2-one);tris(pentan-2-one)
CID 157203121
3-deuteriobutan-2-one;propane
CID 158792015
5-deuteriopentan-2-one;ethanamine
CID 91303537
nonatriacontan-2-one
CID 141365496
pentan-2-one;propanoic acid
CID 162011313

Frequently Asked Questions

What is the IUPAC name of 4-deuteriohexan-2-one?
The IUPAC name of 4-deuteriohexan-2-one (CID 59118879) is 4-deuteriohexan-2-one.
What is the SMILES notation for 4-deuteriohexan-2-one?
The canonical SMILES for 4-deuteriohexan-2-one is [2H]C(CC)CC(C)=O.
What is the InChIKey of 4-deuteriohexan-2-one?
The InChIKey is QQZOPKMRPOGIEB-QYKNYGDISA-N. The full InChI is InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3/i4D.
What are the key properties of 4-deuteriohexan-2-one?
4-deuteriohexan-2-one has a molecular weight of 101.17 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuteriohexan-2-one is sourced from PubChem (CID 59118879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).