(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile

C10H15NO — CID 12848404

IUPAC(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile
SMILESCC(C)=CCC(O)/C(C)=C/C#N
InChIInChI=1S/C10H15NO/c1-8(2)4-5-10(12)9(3)6-7-11/h4,6,10,12H,5H2,1-3H3/b9-6+
InChIKeyLCKNRRPKFTXLLY-RMKNXTFCSA-N
MW165.24 g/mol
LogP2.17
Rot. Bonds3

About (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile

(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile (PubChem CID 12848404) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile.

Molecular Properties

Compound Name(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile
PubChem CID12848404
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile
SMILESCC(C)=CCC(O)/C(C)=C/C#N
InChIInChI=1S/C10H15NO/c1-8(2)4-5-10(12)9(3)6-7-11/h4,6,10,12H,5H2,1-3H3/b9-6+
InChIKeyLCKNRRPKFTXLLY-RMKNXTFCSA-N
XLogP2.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile?
The IUPAC name of (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile (CID 12848404) is (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile.
What is the SMILES notation for (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile?
The canonical SMILES for (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile is CC(C)=CCC(O)/C(C)=C/C#N.
What is the InChIKey of (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile?
The InChIKey is LCKNRRPKFTXLLY-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H15NO/c1-8(2)4-5-10(12)9(3)6-7-11/h4,6,10,12H,5H2,1-3H3/b9-6+.
What are the key properties of (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile?
(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile has a molecular weight of 165.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-hydroxy-3,7-dimethylocta-2,6-dienenitrile is sourced from PubChem (CID 12848404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).