8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol

C9H12O — CID 10011994

IUPAC8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C#CCC#CCCO
InChIInChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h10H,2,5,8-9H2,1H3/i1D3,2D2
InChIKeyASBDYPIHQWUNHE-ZBJDZAJPSA-N
MW141.22 g/mol
LogP1.18
Rot. Bonds2

About 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol

8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol (PubChem CID 10011994) has the molecular formula C9H12O and a molecular weight of 141.22 g/mol. Its IUPAC name is 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol.

Molecular Properties

Compound Name8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol
PubChem CID10011994
Molecular FormulaC9H12O
Molecular Weight141.22 g/mol
Exact Mass141.12
IUPAC Name8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol
SMILES[2H]C([2H])([2H])C([2H])([2H])C#CCC#CCCO
InChIInChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h10H,2,5,8-9H2,1H3/i1D3,2D2
InChIKeyASBDYPIHQWUNHE-ZBJDZAJPSA-N
XLogP1.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.22
LogP ≤ 51.18
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 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol?
The IUPAC name of 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol (CID 10011994) is 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol.
What is the SMILES notation for 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol?
The canonical SMILES for 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol is [2H]C([2H])([2H])C([2H])([2H])C#CCC#CCCO.
What is the InChIKey of 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol?
The InChIKey is ASBDYPIHQWUNHE-ZBJDZAJPSA-N. The full InChI is InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h10H,2,5,8-9H2,1H3/i1D3,2D2.
What are the key properties of 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol?
8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol has a molecular weight of 141.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,9,9,9-pentadeuterionona-3,6-diyn-1-ol is sourced from PubChem (CID 10011994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).