1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol

C4H10O — CID 54048623

IUPAC1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3,2D2,3D2,4D2
InChIKeyLRHPLDYGYMQRHN-YNSOAAEFSA-N
MW83.18 g/mol
LogP0.78
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol

1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol (PubChem CID 54048623) has the molecular formula C4H10O and a molecular weight of 83.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol
PubChem CID54048623
Molecular FormulaC4H10O
Molecular Weight83.18 g/mol
Exact Mass83.13
IUPAC Name1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3,2D2,3D2,4D2
InChIKeyLRHPLDYGYMQRHN-YNSOAAEFSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 263
CID 263
CID 6560
CID 6560
CID 1031
CID 1031
CID 6276
CID 6276
CID 6568
CID 6568
CID 8723
CID 8723
CID 31260
CID 31260
CID 8064
CID 8064
CID 22386
CID 22386
CID 6404
CID 6404
CID 2723602
CID 2723602
CID 2724896
CID 2724896

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol (CID 54048623) is 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol?
The InChIKey is LRHPLDYGYMQRHN-YNSOAAEFSA-N. The full InChI is InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3,2D2,3D2,4D2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol?
1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol has a molecular weight of 83.18 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol is sourced from PubChem (CID 54048623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).