(3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile

C7H9NO — CID 167184890

IUPAC(3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile
SMILESC=C(O)/C=C\C(C)C#N
InChIInChI=1S/C7H9NO/c1-6(5-8)3-4-7(2)9/h3-4,6,9H,2H2,1H3/b4-3-
InChIKeyVQFPZMXAXVXDAU-ARJAWSKDSA-N
MW123.15 g/mol
LogP1.77
Rot. Bonds2

About (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile

(3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile (PubChem CID 167184890) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile
PubChem CID167184890
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile
SMILESC=C(O)/C=C\C(C)C#N
InChIInChI=1S/C7H9NO/c1-6(5-8)3-4-7(2)9/h3-4,6,9H,2H2,1H3/b4-3-
InChIKeyVQFPZMXAXVXDAU-ARJAWSKDSA-N
XLogP1.77
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile (CID 167184890) is (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile is C=C(O)/C=C\C(C)C#N.
What is the InChIKey of (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile?
The InChIKey is VQFPZMXAXVXDAU-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H9NO/c1-6(5-8)3-4-7(2)9/h3-4,6,9H,2H2,1H3/b4-3-.
What are the key properties of (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile?
(3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile has a molecular weight of 123.15 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-hydroxy-2-methylhexa-3,5-dienenitrile is sourced from PubChem (CID 167184890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).