1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol

C5H12O4 — CID 175726110

IUPAC1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILES[2H]C(O)C(CO)(CO)CO
InChIInChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2/i1D
InChIKeyWXZMFSXDPGVJKK-MICDWDOJSA-N
MW137.15 g/mol
LogP-2.06
Rot. Bonds4

About 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol

1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 175726110) has the molecular formula C5H12O4 and a molecular weight of 137.15 g/mol. Its IUPAC name is 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID175726110
Molecular FormulaC5H12O4
Molecular Weight137.15 g/mol
Exact Mass137.08
IUPAC Name1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILES[2H]C(O)C(CO)(CO)CO
InChIInChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2/i1D
InChIKeyWXZMFSXDPGVJKK-MICDWDOJSA-N
XLogP-2.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.15
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175690399
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
sodium;2,2-bis(hydroxymethyl)propane-1,3-diol;hydride
CID 173460114
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267
3-bromo-2,2-bis(bromomethyl)propan-1-ol
CID 15206
2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 157283280
tetrakis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetraazide
CID 173049847
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-aminoethanol;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 174799248
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 175726110) is 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol is [2H]C(O)C(CO)(CO)CO.
What is the InChIKey of 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is WXZMFSXDPGVJKK-MICDWDOJSA-N. The full InChI is InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2/i1D.
What are the key properties of 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol?
1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 137.15 g/mol, XLogP of -2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175726110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).