1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol

C8H10O — CID 58249024

IUPAC1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol
SMILES[2H]C([2H])(O)C#CC([2H])([2H])C#CCC
InChIInChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h9H,2,5,8H2,1H3/i5D2,8D2
InChIKeyTXUHNLOXWCWCHH-CNVQUGECSA-N
MW126.19 g/mol
LogP0.79
Rot. Bonds

About 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol

1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol (PubChem CID 58249024) has the molecular formula C8H10O and a molecular weight of 126.19 g/mol. Its IUPAC name is 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol.

Molecular Properties

Compound Name1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol
PubChem CID58249024
Molecular FormulaC8H10O
Molecular Weight126.19 g/mol
Exact Mass126.10
IUPAC Name1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol
SMILES[2H]C([2H])(O)C#CC([2H])([2H])C#CCC
InChIInChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h9H,2,5,8H2,1H3/i5D2,8D2
InChIKeyTXUHNLOXWCWCHH-CNVQUGECSA-N
XLogP0.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol?
The IUPAC name of 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol (CID 58249024) is 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol.
What is the SMILES notation for 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol?
The canonical SMILES for 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol is [2H]C([2H])(O)C#CC([2H])([2H])C#CCC.
What is the InChIKey of 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol?
The InChIKey is TXUHNLOXWCWCHH-CNVQUGECSA-N. The full InChI is InChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h9H,2,5,8H2,1H3/i5D2,8D2.
What are the key properties of 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol?
1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol has a molecular weight of 126.19 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetradeuterioocta-2,5-diyn-1-ol is sourced from PubChem (CID 58249024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).