1-deuterio-2-methylpropan-1-one

C8H16O2 — CID 158084519

IUPAC1-deuterio-2-methylpropan-1-one
SMILES[2H]C(=O)C(C)C.[2H]C(=O)C(C)C
InChIInChI=1S/2C4H8O/c2*1-4(2)3-5/h2*3-4H,1-2H3/i2*3D
InChIKeyFNIRLGKJRPIOHE-AKWVWAELSA-N
MW146.23 g/mol
LogP1.68
Rot. Bonds2

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

1-deuterio-2-methylpropan-1-one (PubChem CID 158084519) has the molecular formula C8H16O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 1-deuterio-2-methylpropan-1-one.

Molecular Properties

Compound Name1-deuterio-2-methylpropan-1-one
PubChem CID158084519
Molecular FormulaC8H16O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name1-deuterio-2-methylpropan-1-one
SMILES[2H]C(=O)C(C)C.[2H]C(=O)C(C)C
InChIInChI=1S/2C4H8O/c2*1-4(2)3-5/h2*3-4H,1-2H3/i2*3D
InChIKeyFNIRLGKJRPIOHE-AKWVWAELSA-N
XLogP1.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 158084519) 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.[2H]C(=O)C(C)C.
What is the InChIKey of 1-deuterio-2-methylpropan-1-one?
The InChIKey is FNIRLGKJRPIOHE-AKWVWAELSA-N. The full InChI is InChI=1S/2C4H8O/c2*1-4(2)3-5/h2*3-4H,1-2H3/i2*3D.
What are the key properties of 1-deuterio-2-methylpropan-1-one?
1-deuterio-2-methylpropan-1-one has a molecular weight of 146.23 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-methylpropan-1-one is sourced from PubChem (CID 158084519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).