4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene

C23H27N — CID 142488116

IUPAC4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene
SMILESC=C/C=C\C(/C=C(/C(=C)C)c1ccc(C#N)cc1)=C(C)C.C=CC
InChIInChI=1S/C20H21N.C3H6/c1-6-7-8-19(15(2)3)13-20(16(4)5)18-11-9-17(14-21)10-12-18;1-3-2/h6-13H,1,4H2,2-3,5H3;3H,1H2,2H3/b8-7-,20-13+;
InChIKeyPLJJHXRFKLDMIM-QHCAGNKXSA-N
MW317.48 g/mol
LogP6.79
Rot. Bonds5

About 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene

4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene (PubChem CID 142488116) has the molecular formula C23H27N and a molecular weight of 317.48 g/mol. Its IUPAC name is 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene.

Molecular Properties

Compound Name4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene
PubChem CID142488116
Molecular FormulaC23H27N
Molecular Weight317.48 g/mol
Exact Mass317.21
IUPAC Name4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene
SMILESC=C/C=C\C(/C=C(/C(=C)C)c1ccc(C#N)cc1)=C(C)C.C=CC
InChIInChI=1S/C20H21N.C3H6/c1-6-7-8-19(15(2)3)13-20(16(4)5)18-11-9-17(14-21)10-12-18;1-3-2/h6-13H,1,4H2,2-3,5H3;3H,1H2,2H3/b8-7-,20-13+;
InChIKeyPLJJHXRFKLDMIM-QHCAGNKXSA-N
XLogP6.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene?
The IUPAC name of 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene (CID 142488116) is 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene.
What is the SMILES notation for 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene?
The canonical SMILES for 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene is C=C/C=C\C(/C=C(/C(=C)C)c1ccc(C#N)cc1)=C(C)C.C=CC.
What is the InChIKey of 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene?
The InChIKey is PLJJHXRFKLDMIM-QHCAGNKXSA-N. The full InChI is InChI=1S/C20H21N.C3H6/c1-6-7-8-19(15(2)3)13-20(16(4)5)18-11-9-17(14-21)10-12-18;1-3-2/h6-13H,1,4H2,2-3,5H3;3H,1H2,2H3/b8-7-,20-13+;.
What are the key properties of 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene?
4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene has a molecular weight of 317.48 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,6Z)-2-methyl-5-propan-2-ylidenenona-1,3,6,8-tetraen-3-yl]benzonitrile;prop-1-ene is sourced from PubChem (CID 142488116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).