4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile

C29H37N — CID 101235338

IUPAC4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
SMILESCCCCCCCCCCCCc1ccc(/C=C/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H37N/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-19-27(20-18-26)15-12-13-16-28-21-23-29(25-30)24-22-28/h12-13,15-24H,2-11,14H2,1H3/b15-12+,16-13+
InChIKeyVLARNVRJYGDJBW-WSGPNKEYSA-N
MW399.62 g/mol
LogP8.75
Rot. Bonds14

About 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile

4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile (PubChem CID 101235338) has the molecular formula C29H37N and a molecular weight of 399.62 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
PubChem CID101235338
Molecular FormulaC29H37N
Molecular Weight399.62 g/mol
Exact Mass399.29
IUPAC Name4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
SMILESCCCCCCCCCCCCc1ccc(/C=C/C=C/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H37N/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-19-27(20-18-26)15-12-13-16-28-21-23-29(25-30)24-22-28/h12-13,15-24H,2-11,14H2,1H3/b15-12+,16-13+
InChIKeyVLARNVRJYGDJBW-WSGPNKEYSA-N
XLogP8.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-heptylbenzonitrile
CID 575863
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 158260916
4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
CID 146276106

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile?
The IUPAC name of 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile (CID 101235338) is 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile?
The canonical SMILES for 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile is CCCCCCCCCCCCc1ccc(/C=C/C=C/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile?
The InChIKey is VLARNVRJYGDJBW-WSGPNKEYSA-N. The full InChI is InChI=1S/C29H37N/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-19-27(20-18-26)15-12-13-16-28-21-23-29(25-30)24-22-28/h12-13,15-24H,2-11,14H2,1H3/b15-12+,16-13+.
What are the key properties of 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile?
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile has a molecular weight of 399.62 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 101235338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).