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

C4H10O — CID 71309358

IUPAC1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])(O)C([2H])([2H])[2H]
InChIInChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/i1D3,2D3,3D2,4D
InChIKeyBTANRVKWQNVYAZ-CBZKUFJVSA-N
MW83.18 g/mol
LogP0.78
Rot. Bonds3

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

1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol (PubChem CID 71309358) has the molecular formula C4H10O and a molecular weight of 83.18 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol
PubChem CID71309358
Molecular FormulaC4H10O
Molecular Weight83.18 g/mol
Exact Mass83.13
IUPAC Name1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])(O)C([2H])([2H])[2H]
InChIInChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/i1D3,2D3,3D2,4D
InChIKeyBTANRVKWQNVYAZ-CBZKUFJVSA-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

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Related Compounds

Isopropanol
CID 3776
1-Butanol
CID 263
1,3-Butanediol
CID 7896
2,3-Butanediol
CID 262
1-Propanol
CID 1031
(+-)-2-Butanol
CID 6568
3-Methyl-2-butanol
CID 11732
3-Hexanol
CID 12178
2-Pentanol
CID 22386
Meso-2,3-Butanediol
CID 220010
3-Pentanol
CID 11428
(+)-1,3-Butanediol
CID 446973

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol?
The IUPAC name of 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol (CID 71309358) is 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol.
What is the SMILES notation for 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol?
The canonical SMILES for 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol is [2H]C([2H])([2H])C([2H])([2H])C([2H])(O)C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol?
The InChIKey is BTANRVKWQNVYAZ-CBZKUFJVSA-N. The full InChI is InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/i1D3,2D3,3D2,4D.
What are the key properties of 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol?
1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-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 1,1,1,2,3,3,4,4,4-nonadeuteriobutan-2-ol is sourced from PubChem (CID 71309358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).