1,1-dideuterio-2-methylprop-2-en-1-ol

C4H8O — CID 135033293

IUPAC1,1-dideuterio-2-methylprop-2-en-1-ol
SMILES[2H]C([2H])(O)C(=C)C
InChIInChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3/i3D2
InChIKeyBYDRTKVGBRTTIT-SMZGMGDZSA-N
MW74.12 g/mol
LogP0.55
Rot. Bonds1

About 1,1-dideuterio-2-methylprop-2-en-1-ol

1,1-dideuterio-2-methylprop-2-en-1-ol (PubChem CID 135033293) has the molecular formula C4H8O and a molecular weight of 74.12 g/mol. Its IUPAC name is 1,1-dideuterio-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name1,1-dideuterio-2-methylprop-2-en-1-ol
PubChem CID135033293
Molecular FormulaC4H8O
Molecular Weight74.12 g/mol
Exact Mass74.07
IUPAC Name1,1-dideuterio-2-methylprop-2-en-1-ol
SMILES[2H]C([2H])(O)C(=C)C
InChIInChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3/i3D2
InChIKeyBYDRTKVGBRTTIT-SMZGMGDZSA-N
XLogP0.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50074.12
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dideuterio-2-methylprop-2-en-1-ol?
The IUPAC name of 1,1-dideuterio-2-methylprop-2-en-1-ol (CID 135033293) is 1,1-dideuterio-2-methylprop-2-en-1-ol.
What is the SMILES notation for 1,1-dideuterio-2-methylprop-2-en-1-ol?
The canonical SMILES for 1,1-dideuterio-2-methylprop-2-en-1-ol is [2H]C([2H])(O)C(=C)C.
What is the InChIKey of 1,1-dideuterio-2-methylprop-2-en-1-ol?
The InChIKey is BYDRTKVGBRTTIT-SMZGMGDZSA-N. The full InChI is InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3/i3D2.
What are the key properties of 1,1-dideuterio-2-methylprop-2-en-1-ol?
1,1-dideuterio-2-methylprop-2-en-1-ol has a molecular weight of 74.12 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-2-methylprop-2-en-1-ol is sourced from PubChem (CID 135033293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).