3-hydroxy-3,7-dimethyloct-6-enenitrile

C10H17NO — CID 20538474

IUPAC3-hydroxy-3,7-dimethyloct-6-enenitrile
SMILESCC(C)=CCCC(C)(O)CC#N
InChIInChI=1S/C10H17NO/c1-9(2)5-4-6-10(3,12)7-8-11/h5,12H,4,6-7H2,1-3H3
InChIKeyLKZJNXXGMPYNJN-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.40
Rot. Bonds4

About 3-hydroxy-3,7-dimethyloct-6-enenitrile

3-hydroxy-3,7-dimethyloct-6-enenitrile (PubChem CID 20538474) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-hydroxy-3,7-dimethyloct-6-enenitrile.

Molecular Properties

Compound Name3-hydroxy-3,7-dimethyloct-6-enenitrile
PubChem CID20538474
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-hydroxy-3,7-dimethyloct-6-enenitrile
SMILESCC(C)=CCCC(C)(O)CC#N
InChIInChI=1S/C10H17NO/c1-9(2)5-4-6-10(3,12)7-8-11/h5,12H,4,6-7H2,1-3H3
InChIKeyLKZJNXXGMPYNJN-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,7-dimethyloct-6-enenitrile?
The IUPAC name of 3-hydroxy-3,7-dimethyloct-6-enenitrile (CID 20538474) is 3-hydroxy-3,7-dimethyloct-6-enenitrile.
What is the SMILES notation for 3-hydroxy-3,7-dimethyloct-6-enenitrile?
The canonical SMILES for 3-hydroxy-3,7-dimethyloct-6-enenitrile is CC(C)=CCCC(C)(O)CC#N.
What is the InChIKey of 3-hydroxy-3,7-dimethyloct-6-enenitrile?
The InChIKey is LKZJNXXGMPYNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(2)5-4-6-10(3,12)7-8-11/h5,12H,4,6-7H2,1-3H3.
What are the key properties of 3-hydroxy-3,7-dimethyloct-6-enenitrile?
3-hydroxy-3,7-dimethyloct-6-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 3-hydroxy-3,7-dimethyloct-6-enenitrile is sourced from PubChem (CID 20538474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).