2,2-dideuteriobut-3-en-1-ol

C4H8O — CID 10606693

IUPAC2,2-dideuteriobut-3-en-1-ol
SMILES[2H]C([2H])(C=C)CO
InChIInChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2/i3D2
InChIKeyZSPTYLOMNJNZNG-SMZGMGDZSA-N
MW74.12 g/mol
LogP0.55
Rot. Bonds2

About 2,2-dideuteriobut-3-en-1-ol

2,2-dideuteriobut-3-en-1-ol (PubChem CID 10606693) has the molecular formula C4H8O and a molecular weight of 74.12 g/mol. Its IUPAC name is 2,2-dideuteriobut-3-en-1-ol.

Molecular Properties

Compound Name2,2-dideuteriobut-3-en-1-ol
PubChem CID10606693
Molecular FormulaC4H8O
Molecular Weight74.12 g/mol
Exact Mass74.07
IUPAC Name2,2-dideuteriobut-3-en-1-ol
SMILES[2H]C([2H])(C=C)CO
InChIInChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2/i3D2
InChIKeyZSPTYLOMNJNZNG-SMZGMGDZSA-N
XLogP0.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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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Related Compounds

but-3-en-1-ol;silane
CID 174710612
3-deuteriooxyprop-1-ene
CID 71309525
ethane-1,2-diol;prop-2-en-1-amine
CID 87098276
tris(prop-2-en-1-ol);titanium
CID 177430302
prop-2-en-1-ol;stannane
CID 173011847
alumane;prop-2-en-1-ol
CID 173215342
tetrakis(prop-2-en-1-ol);titanium
CID 87784373
buta-1,3-diene;bis(ethane-1,2-diol)
CID 87919637
palladium;prop-2-en-1-ol
CID 174738177
sodium;but-3-en-1-ol;hydride
CID 174719957
ethane-1,2-diol;ethenamine
CID 87086084
prop-2-en-1-ol;1,3,5-triazine
CID 174415460

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuteriobut-3-en-1-ol?
The IUPAC name of 2,2-dideuteriobut-3-en-1-ol (CID 10606693) is 2,2-dideuteriobut-3-en-1-ol.
What is the SMILES notation for 2,2-dideuteriobut-3-en-1-ol?
The canonical SMILES for 2,2-dideuteriobut-3-en-1-ol is [2H]C([2H])(C=C)CO.
What is the InChIKey of 2,2-dideuteriobut-3-en-1-ol?
The InChIKey is ZSPTYLOMNJNZNG-SMZGMGDZSA-N. The full InChI is InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2/i3D2.
What are the key properties of 2,2-dideuteriobut-3-en-1-ol?
2,2-dideuteriobut-3-en-1-ol has a molecular weight of 74.12 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuteriobut-3-en-1-ol is sourced from PubChem (CID 10606693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).