5-hydroxy-5,7-dimethyloct-7-enenitrile

C10H17NO — CID 18987891

IUPAC5-hydroxy-5,7-dimethyloct-7-enenitrile
SMILESC=C(C)CC(C)(O)CCCC#N
InChIInChI=1S/C10H17NO/c1-9(2)8-10(3,12)6-4-5-7-11/h12H,1,4-6,8H2,2-3H3
InChIKeyIDYAXPNWTWOIJE-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.40
Rot. Bonds5

About 5-hydroxy-5,7-dimethyloct-7-enenitrile

5-hydroxy-5,7-dimethyloct-7-enenitrile (PubChem CID 18987891) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 5-hydroxy-5,7-dimethyloct-7-enenitrile.

Molecular Properties

Compound Name5-hydroxy-5,7-dimethyloct-7-enenitrile
PubChem CID18987891
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name5-hydroxy-5,7-dimethyloct-7-enenitrile
SMILESC=C(C)CC(C)(O)CCCC#N
InChIInChI=1S/C10H17NO/c1-9(2)8-10(3,12)6-4-5-7-11/h12H,1,4-6,8H2,2-3H3
InChIKeyIDYAXPNWTWOIJE-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5,7-dimethyloct-7-enenitrile?
The IUPAC name of 5-hydroxy-5,7-dimethyloct-7-enenitrile (CID 18987891) is 5-hydroxy-5,7-dimethyloct-7-enenitrile.
What is the SMILES notation for 5-hydroxy-5,7-dimethyloct-7-enenitrile?
The canonical SMILES for 5-hydroxy-5,7-dimethyloct-7-enenitrile is C=C(C)CC(C)(O)CCCC#N.
What is the InChIKey of 5-hydroxy-5,7-dimethyloct-7-enenitrile?
The InChIKey is IDYAXPNWTWOIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(2)8-10(3,12)6-4-5-7-11/h12H,1,4-6,8H2,2-3H3.
What are the key properties of 5-hydroxy-5,7-dimethyloct-7-enenitrile?
5-hydroxy-5,7-dimethyloct-7-enenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5,7-dimethyloct-7-enenitrile is sourced from PubChem (CID 18987891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).