1,1,1-trideuterio-2-methylpentan-3-one

C6H12O — CID 101215881

IUPAC1,1,1-trideuterio-2-methylpentan-3-one
SMILES[2H]C([2H])([2H])C(C)C(=O)CC
InChIInChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3/i2D3
InChIKeyHYTRYEXINDDXJK-BMSJAHLVSA-N
MW103.18 g/mol
LogP1.62
Rot. Bonds3

About 1,1,1-trideuterio-2-methylpentan-3-one

1,1,1-trideuterio-2-methylpentan-3-one (PubChem CID 101215881) has the molecular formula C6H12O and a molecular weight of 103.18 g/mol. Its IUPAC name is 1,1,1-trideuterio-2-methylpentan-3-one.

Molecular Properties

Compound Name1,1,1-trideuterio-2-methylpentan-3-one
PubChem CID101215881
Molecular FormulaC6H12O
Molecular Weight103.18 g/mol
Exact Mass103.11
IUPAC Name1,1,1-trideuterio-2-methylpentan-3-one
SMILES[2H]C([2H])([2H])C(C)C(=O)CC
InChIInChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3/i2D3
InChIKeyHYTRYEXINDDXJK-BMSJAHLVSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

aluminum;2-methylpentan-3-one;triiodide
CID 163663533
2-methylpentane;2-methylpentan-3-one
CID 160798944
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
2-methyl-N-(3-oxopentan-2-yl)propanamide
CID 64991731
2-aminopentan-3-one
CID 10986165
N,2-dimethyl-3-oxopentanamide
CID 55299421
carbonic acid;2-hydroxypentan-3-one
CID 174710122
ethane;methylcyclohexane;2-methylpentan-3-one
CID 177135941
Butyldioxy, 1-methyl-2-oxo-
CID 100939807
2-methyltellanylpentan-3-one
CID 141159308
2-methyl-3-oxopentanoyl fluoride
CID 174997525
(4R)-4-methylheptan-3-one
CID 12696684

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trideuterio-2-methylpentan-3-one?
The IUPAC name of 1,1,1-trideuterio-2-methylpentan-3-one (CID 101215881) is 1,1,1-trideuterio-2-methylpentan-3-one.
What is the SMILES notation for 1,1,1-trideuterio-2-methylpentan-3-one?
The canonical SMILES for 1,1,1-trideuterio-2-methylpentan-3-one is [2H]C([2H])([2H])C(C)C(=O)CC.
What is the InChIKey of 1,1,1-trideuterio-2-methylpentan-3-one?
The InChIKey is HYTRYEXINDDXJK-BMSJAHLVSA-N. The full InChI is InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3/i2D3.
What are the key properties of 1,1,1-trideuterio-2-methylpentan-3-one?
1,1,1-trideuterio-2-methylpentan-3-one has a molecular weight of 103.18 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trideuterio-2-methylpentan-3-one is sourced from PubChem (CID 101215881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).