4,4,4-trideuteriobutan-1-ol

C4H10O — CID 58532646

IUPAC4,4,4-trideuteriobutan-1-ol
SMILES[2H]C([2H])([2H])CCCO
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3
InChIKeyLRHPLDYGYMQRHN-FIBGUPNXSA-N
MW77.14 g/mol
LogP0.78
Rot. Bonds3

About 4,4,4-trideuteriobutan-1-ol

4,4,4-trideuteriobutan-1-ol (PubChem CID 58532646) has the molecular formula C4H10O and a molecular weight of 77.14 g/mol. Its IUPAC name is 4,4,4-trideuteriobutan-1-ol.

Molecular Properties

Compound Name4,4,4-trideuteriobutan-1-ol
PubChem CID58532646
Molecular FormulaC4H10O
Molecular Weight77.14 g/mol
Exact Mass77.09
IUPAC Name4,4,4-trideuteriobutan-1-ol
SMILES[2H]C([2H])([2H])CCCO
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3
InChIKeyLRHPLDYGYMQRHN-FIBGUPNXSA-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 ≤ 50077.14
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trideuteriobutan-1-ol?
The IUPAC name of 4,4,4-trideuteriobutan-1-ol (CID 58532646) is 4,4,4-trideuteriobutan-1-ol.
What is the SMILES notation for 4,4,4-trideuteriobutan-1-ol?
The canonical SMILES for 4,4,4-trideuteriobutan-1-ol is [2H]C([2H])([2H])CCCO.
What is the InChIKey of 4,4,4-trideuteriobutan-1-ol?
The InChIKey is LRHPLDYGYMQRHN-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3.
What are the key properties of 4,4,4-trideuteriobutan-1-ol?
4,4,4-trideuteriobutan-1-ol has a molecular weight of 77.14 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 4,4,4-trideuteriobutan-1-ol is sourced from PubChem (CID 58532646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).