1,1,2,3,3,3-hexadeuteriopropane-1,2-diol

C3H8O2 — CID 71309005

IUPAC1,1,2,3,3,3-hexadeuteriopropane-1,2-diol
SMILES[2H]C([2H])([2H])C([2H])(O)C([2H])([2H])O
InChIInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/i1D3,2D2,3D
InChIKeyDNIAPMSPPWPWGF-LIDOUZCJSA-N
MW82.13 g/mol
LogP-0.64
Rot. Bonds2

About 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol

1,1,2,3,3,3-hexadeuteriopropane-1,2-diol (PubChem CID 71309005) has the molecular formula C3H8O2 and a molecular weight of 82.13 g/mol. Its IUPAC name is 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol.

Molecular Properties

Compound Name1,1,2,3,3,3-hexadeuteriopropane-1,2-diol
PubChem CID71309005
Molecular FormulaC3H8O2
Molecular Weight82.13 g/mol
Exact Mass82.09
IUPAC Name1,1,2,3,3,3-hexadeuteriopropane-1,2-diol
SMILES[2H]C([2H])([2H])C([2H])(O)C([2H])([2H])O
InChIInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/i1D3,2D2,3D
InChIKeyDNIAPMSPPWPWGF-LIDOUZCJSA-N
XLogP-0.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.13
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-1,1,2,3,3,3-hexadeuteriopropan-2-ol
CID 123598986
1,1,1,2,3-pentadeuteriopentan-2-ol
CID 178022826
(2S,3S)-1,1,2,3-tetradeuterio(2,3-13C2)propane-1,2,3-triol
CID 91199623
(2S)-2-amino-1,1,2,3,3,4,4,4-octadeuteriobutan-1-ol
CID 172990148
2,3,3,3-tetradeuterio-2-methylpropan-1-ol
CID 161454304
(3R)-3-amino-3,4,5,5,5-pentadeuterio-4-(trideuteriomethyl)pentan-2-ol
CID 140595878
1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexan-1-ol
CID 90470954
(2S)-1,1-dideuterio(213C)propane-1,2,3-triol;(2R)-1,1-dideuterio(213C)propane-1,2,3-triol;methane;sulfane
CID 160698888
(2S)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;(2R)-1,1-dideuterio(2,3-13C2)propane-1,2,3-triol;methane;sulfane
CID 160698889
2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol
CID 71314276
(2S,3R)-3-deuteriobutan-2-ol
CID 25240108
(2S,3R)-4,4-dideuterio-2-methylpentane-1,2,3-triol
CID 11007962

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol?
The IUPAC name of 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol (CID 71309005) is 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol.
What is the SMILES notation for 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol?
The canonical SMILES for 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol is [2H]C([2H])([2H])C([2H])(O)C([2H])([2H])O.
What is the InChIKey of 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol?
The InChIKey is DNIAPMSPPWPWGF-LIDOUZCJSA-N. The full InChI is InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/i1D3,2D2,3D.
What are the key properties of 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol?
1,1,2,3,3,3-hexadeuteriopropane-1,2-diol has a molecular weight of 82.13 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,3-hexadeuteriopropane-1,2-diol is sourced from PubChem (CID 71309005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).