(2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile

C9H11NO — CID 163549031

IUPAC(2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile
SMILESC=C(O)/C(C)=C\C(C#N)=C/C
InChIInChI=1S/C9H11NO/c1-4-9(6-10)5-7(2)8(3)11/h4-5,11H,3H2,1-2H3/b7-5-,9-4+
InChIKeyFHLUXDVIXYGESZ-YQDRFQIPSA-N
MW149.19 g/mol
LogP2.47
Rot. Bonds2

About (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile

(2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile (PubChem CID 163549031) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile
PubChem CID163549031
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile
SMILESC=C(O)/C(C)=C\C(C#N)=C/C
InChIInChI=1S/C9H11NO/c1-4-9(6-10)5-7(2)8(3)11/h4-5,11H,3H2,1-2H3/b7-5-,9-4+
InChIKeyFHLUXDVIXYGESZ-YQDRFQIPSA-N
XLogP2.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-fluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142974058
(3E,5E)-3-fluoro-5-(hydroxymethyl)-2-methylidenehepta-3,5-dienenitrile
CID 141947983
4-Hydroxy-2-methylbenzene-6-ide-1-carbonitrile;yttrium
CID 60068937
2-Hydroxy-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
CID 68324994
(3Z,5Z)-5-hydroxy-4-methyl-2-methylidenehepta-3,5-dienenitrile
CID 88580927
(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
CID 89101945
(E)-2-(1-hydroxyethenyl)-4,4-dimethylpent-2-enenitrile
CID 90452512
2-(4-Hydroxy-3,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propanedinitrile
CID 91343811
(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile
CID 118928177
(3Z)-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 126723082
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 134242142
(2E)-4-hydroxy-2-[(E)-2-hydroxyprop-1-enyl]penta-2,4-dienenitrile
CID 134361097

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile (CID 163549031) is (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile is C=C(O)/C(C)=C\C(C#N)=C/C.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile?
The InChIKey is FHLUXDVIXYGESZ-YQDRFQIPSA-N. The full InChI is InChI=1S/C9H11NO/c1-4-9(6-10)5-7(2)8(3)11/h4-5,11H,3H2,1-2H3/b7-5-,9-4+.
What are the key properties of (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile?
(2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile has a molecular weight of 149.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-hydroxy-4-methylhexa-3,5-dienenitrile is sourced from PubChem (CID 163549031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).