(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile

C11H17NO — CID 46201126

IUPAC(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile
SMILESCC(C)=CCC/C(C)=C/C(O)C#N
InChIInChI=1S/C11H17NO/c1-9(2)5-4-6-10(3)7-11(13)8-12/h5,7,11,13H,4,6H2,1-3H3/b10-7+
InChIKeyMCEFGDNRDWFCAI-JXMROGBWSA-N
MW179.26 g/mol
LogP2.56
Rot. Bonds4

About (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile

(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile (PubChem CID 46201126) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile.

Molecular Properties

Compound Name(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile
PubChem CID46201126
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile
SMILESCC(C)=CCC/C(C)=C/C(O)C#N
InChIInChI=1S/C11H17NO/c1-9(2)5-4-6-10(3)7-11(13)8-12/h5,7,11,13H,4,6H2,1-3H3/b10-7+
InChIKeyMCEFGDNRDWFCAI-JXMROGBWSA-N
XLogP2.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile?
The IUPAC name of (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile (CID 46201126) is (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile.
What is the SMILES notation for (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile?
The canonical SMILES for (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile is CC(C)=CCC/C(C)=C/C(O)C#N.
What is the InChIKey of (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile?
The InChIKey is MCEFGDNRDWFCAI-JXMROGBWSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)5-4-6-10(3)7-11(13)8-12/h5,7,11,13H,4,6H2,1-3H3/b10-7+.
What are the key properties of (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile?
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-hydroxy-4,8-dimethylnona-3,7-dienenitrile is sourced from PubChem (CID 46201126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).