6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile

C10H13NO — CID 86245871

IUPAC6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile
SMILESC=CC(O)C#CC(C)(C)CC#N
InChIInChI=1S/C10H13NO/c1-4-9(12)5-6-10(2,3)7-8-11/h4,9,12H,1,7H2,2-3H3
InChIKeyNCIYRHWMDHYKKP-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.48
Rot. Bonds2

About 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile

6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile (PubChem CID 86245871) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile.

Molecular Properties

Compound Name6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile
PubChem CID86245871
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile
SMILESC=CC(O)C#CC(C)(C)CC#N
InChIInChI=1S/C10H13NO/c1-4-9(12)5-6-10(2,3)7-8-11/h4,9,12H,1,7H2,2-3H3
InChIKeyNCIYRHWMDHYKKP-UHFFFAOYSA-N
XLogP1.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile?
The IUPAC name of 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile (CID 86245871) is 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile.
What is the SMILES notation for 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile?
The canonical SMILES for 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile is C=CC(O)C#CC(C)(C)CC#N.
What is the InChIKey of 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile?
The InChIKey is NCIYRHWMDHYKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-4-9(12)5-6-10(2,3)7-8-11/h4,9,12H,1,7H2,2-3H3.
What are the key properties of 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile?
6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,3-dimethyloct-7-en-4-ynenitrile is sourced from PubChem (CID 86245871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).