7-hydroxy-3,7-dimethyloct-2-enenitrile

C10H17NO — CID 88756836

IUPAC7-hydroxy-3,7-dimethyloct-2-enenitrile
SMILESCC(=CC#N)CCCC(C)(C)O
InChIInChI=1S/C10H17NO/c1-9(6-8-11)5-4-7-10(2,3)12/h6,12H,4-5,7H2,1-3H3
InChIKeyGWXHTCRYLYHQSW-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.40
Rot. Bonds4

About 7-hydroxy-3,7-dimethyloct-2-enenitrile

7-hydroxy-3,7-dimethyloct-2-enenitrile (PubChem CID 88756836) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 7-hydroxy-3,7-dimethyloct-2-enenitrile.

Molecular Properties

Compound Name7-hydroxy-3,7-dimethyloct-2-enenitrile
PubChem CID88756836
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name7-hydroxy-3,7-dimethyloct-2-enenitrile
SMILESCC(=CC#N)CCCC(C)(C)O
InChIInChI=1S/C10H17NO/c1-9(6-8-11)5-4-7-10(2,3)12/h6,12H,4-5,7H2,1-3H3
InChIKeyGWXHTCRYLYHQSW-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,7-dimethyloct-2-enenitrile?
The IUPAC name of 7-hydroxy-3,7-dimethyloct-2-enenitrile (CID 88756836) is 7-hydroxy-3,7-dimethyloct-2-enenitrile.
What is the SMILES notation for 7-hydroxy-3,7-dimethyloct-2-enenitrile?
The canonical SMILES for 7-hydroxy-3,7-dimethyloct-2-enenitrile is CC(=CC#N)CCCC(C)(C)O.
What is the InChIKey of 7-hydroxy-3,7-dimethyloct-2-enenitrile?
The InChIKey is GWXHTCRYLYHQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(6-8-11)5-4-7-10(2,3)12/h6,12H,4-5,7H2,1-3H3.
What are the key properties of 7-hydroxy-3,7-dimethyloct-2-enenitrile?
7-hydroxy-3,7-dimethyloct-2-enenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,7-dimethyloct-2-enenitrile is sourced from PubChem (CID 88756836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).