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

C4H8O — CID 177230382

IUPAC2,3-dideuteriobut-2-en-1-ol
SMILES[2H]C(C)=C([2H])CO
InChIInChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/i2D,3D
InChIKeyWCASXYBKJHWFMY-PBNXXWCMSA-N
MW74.12 g/mol
LogP0.55
Rot. Bonds1

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

2,3-dideuteriobut-2-en-1-ol (PubChem CID 177230382) has the molecular formula C4H8O and a molecular weight of 74.12 g/mol. Its IUPAC name is 2,3-dideuteriobut-2-en-1-ol.

Molecular Properties

Compound Name2,3-dideuteriobut-2-en-1-ol
PubChem CID177230382
Molecular FormulaC4H8O
Molecular Weight74.12 g/mol
Exact Mass74.07
IUPAC Name2,3-dideuteriobut-2-en-1-ol
SMILES[2H]C(C)=C([2H])CO
InChIInChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/i2D,3D
InChIKeyWCASXYBKJHWFMY-PBNXXWCMSA-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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Related Compounds

CID 91110025
CID 91110025
2,3-dideuteriobut-2-enal
CID 91424231
4-but-2-enoxybut-2-en-1-ol
CID 76540479
acetaldehyde;ethane-1,2-diol
CID 22738127
(2E,6E,10E,14E)-hexadeca-2,6,10,14-tetraen-1-ol
CID 21397771
(Z)-4,4,4-trideuterio-3-methylbut-2-en-1-ol
CID 25240200
bis(ethane-1,2-diol);ethene;tetrakis(prop-1-ene)
CID 173186866
acetaldehyde;ethanol;methanol
CID 159165678
(E)-3-methyl(411C)but-2-en-1-ol
CID 11693897
(E)-3-triethylsilylprop-2-en-1-ol
CID 12592244
(E)-1-[(E)-but-2-enoxy]but-2-ene;ethane-1,2-diol
CID 87839442
ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol
CID 160988256

Frequently Asked Questions

What is the IUPAC name of 2,3-dideuteriobut-2-en-1-ol?
The IUPAC name of 2,3-dideuteriobut-2-en-1-ol (CID 177230382) is 2,3-dideuteriobut-2-en-1-ol.
What is the SMILES notation for 2,3-dideuteriobut-2-en-1-ol?
The canonical SMILES for 2,3-dideuteriobut-2-en-1-ol is [2H]C(C)=C([2H])CO.
What is the InChIKey of 2,3-dideuteriobut-2-en-1-ol?
The InChIKey is WCASXYBKJHWFMY-PBNXXWCMSA-N. The full InChI is InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/i2D,3D.
What are the key properties of 2,3-dideuteriobut-2-en-1-ol?
2,3-dideuteriobut-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 2,3-dideuteriobut-2-en-1-ol is sourced from PubChem (CID 177230382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).