(2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile

C7H9NO — CID 138971116

IUPAC(2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile
SMILESCC(=C/C#N)/C=C/CO
InChIInChI=1S/C7H9NO/c1-7(4-5-8)3-2-6-9/h2-4,9H,6H2,1H3/b3-2+,7-4-
InChIKeyYSIJULHBROSQGE-SWBALALESA-N
MW123.15 g/mol
LogP1.00
Rot. Bonds2

About (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile

(2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile (PubChem CID 138971116) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile
PubChem CID138971116
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile
SMILESCC(=C/C#N)/C=C/CO
InChIInChI=1S/C7H9NO/c1-7(4-5-8)3-2-6-9/h2-4,9H,6H2,1H3/b3-2+,7-4-
InChIKeyYSIJULHBROSQGE-SWBALALESA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-4-methylhexa-2,4-dien-1-ol
CID 14432848
4-Methylpenta-2,4-dien-1-ol
CID 11126185
(2Z,4E)-3-methylhexa-2,4-dien-1-ol
CID 14592858
(2R,3E,5E)-2-hydroxyhepta-3,5-dienenitrile
CID 11007888
(3E,5E)-3-fluoro-5-(hydroxymethyl)-2-methylidenehepta-3,5-dienenitrile
CID 141947983
(E,4S)-4-hydroxy-3-methylpent-2-enenitrile
CID 10558583
(E,4R)-4-hydroxy-3-methylpent-2-enenitrile
CID 10844355
(E)-2-(hydroxymethyl)pent-2-enenitrile
CID 10877073
(E)-2-(hydroxymethyl)hex-2-enenitrile
CID 10975485
(E)-4-hydroxy-3-methylpent-2-enenitrile
CID 12848403
(2E,4Z)-3-methylhexa-2,4-dien-1-ol
CID 10701800
(2Z)-4-methylpenta-2,4-dien-1-ol
CID 12628303

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile (CID 138971116) is (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile is CC(=C/C#N)/C=C/CO.
What is the InChIKey of (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile?
The InChIKey is YSIJULHBROSQGE-SWBALALESA-N. The full InChI is InChI=1S/C7H9NO/c1-7(4-5-8)3-2-6-9/h2-4,9H,6H2,1H3/b3-2+,7-4-.
What are the key properties of (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile?
(2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile has a molecular weight of 123.15 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-hydroxy-3-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 138971116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).