1-deuterio-2-methylpropan-1-one

C4H8O — CID 59134986

IUPAC1-deuterio-2-methylpropan-1-one
SMILES[2H]C(=O)C(C)C
InChIInChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3/i3D
InChIKeyAMIMRNSIRUDHCM-WFVSFCRTSA-N
MW73.11 g/mol
LogP0.84
Rot. Bonds1

About 1-deuterio-2-methylpropan-1-one

1-deuterio-2-methylpropan-1-one (PubChem CID 59134986) has the molecular formula C4H8O and a molecular weight of 73.11 g/mol. Its IUPAC name is 1-deuterio-2-methylpropan-1-one.

Molecular Properties

Compound Name1-deuterio-2-methylpropan-1-one
PubChem CID59134986
Molecular FormulaC4H8O
Molecular Weight73.11 g/mol
Exact Mass73.06
IUPAC Name1-deuterio-2-methylpropan-1-one
SMILES[2H]C(=O)C(C)C
InChIInChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3/i3D
InChIKeyAMIMRNSIRUDHCM-WFVSFCRTSA-N
XLogP0.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50073.11
LogP ≤ 50.84
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-deuterio-2-methylpropan-1-one?
The IUPAC name of 1-deuterio-2-methylpropan-1-one (CID 59134986) is 1-deuterio-2-methylpropan-1-one.
What is the SMILES notation for 1-deuterio-2-methylpropan-1-one?
The canonical SMILES for 1-deuterio-2-methylpropan-1-one is [2H]C(=O)C(C)C.
What is the InChIKey of 1-deuterio-2-methylpropan-1-one?
The InChIKey is AMIMRNSIRUDHCM-WFVSFCRTSA-N. The full InChI is InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3/i3D.
What are the key properties of 1-deuterio-2-methylpropan-1-one?
1-deuterio-2-methylpropan-1-one has a molecular weight of 73.11 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-methylpropan-1-one is sourced from PubChem (CID 59134986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).