2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile

C19H17N — CID 143838177

IUPAC2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile
SMILESC=C/C(C(=C)C)=C(C#Cc1ccccc1C#N)/C=C\C
InChIInChI=1S/C19H17N/c1-5-9-17(19(6-2)15(3)4)13-12-16-10-7-8-11-18(16)14-20/h5-11H,2-3H2,1,4H3/b9-5+,19-17+
InChIKeyFHPXNACUISNJGL-LQSPEFTHSA-N
MW259.35 g/mol
LogP4.54
Rot. Bonds3

About 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile

2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile (PubChem CID 143838177) has the molecular formula C19H17N and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile.

Molecular Properties

Compound Name2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile
PubChem CID143838177
Molecular FormulaC19H17N
Molecular Weight259.35 g/mol
Exact Mass259.14
IUPAC Name2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile
SMILESC=C/C(C(=C)C)=C(C#Cc1ccccc1C#N)/C=C\C
InChIInChI=1S/C19H17N/c1-5-9-17(19(6-2)15(3)4)13-12-16-10-7-8-11-18(16)14-20/h5-11H,2-3H2,1,4H3/b9-5+,19-17+
InChIKeyFHPXNACUISNJGL-LQSPEFTHSA-N
XLogP4.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile?
The IUPAC name of 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile (CID 143838177) is 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile.
What is the SMILES notation for 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile?
The canonical SMILES for 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile is C=C/C(C(=C)C)=C(C#Cc1ccccc1C#N)/C=C\C.
What is the InChIKey of 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile?
The InChIKey is FHPXNACUISNJGL-LQSPEFTHSA-N. The full InChI is InChI=1S/C19H17N/c1-5-9-17(19(6-2)15(3)4)13-12-16-10-7-8-11-18(16)14-20/h5-11H,2-3H2,1,4H3/b9-5+,19-17+.
What are the key properties of 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile?
2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ynyl]benzonitrile is sourced from PubChem (CID 143838177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).