1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene

C34H50 — CID 173328821

IUPAC1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
SMILESCCCCCCCCCCc1ccc(C=CC=Cc2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C34H50/c1-3-5-7-9-11-12-14-16-20-32-25-29-34(30-26-32)22-18-17-21-33-27-23-31(24-28-33)19-15-13-10-8-6-4-2/h17-18,21-30H,3-16,19-20H2,1-2H3
InChIKeyQYGBRJNCLPFDID-UHFFFAOYSA-N
MW458.77 g/mol
LogP11.00
Rot. Bonds19

About 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene

1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene (PubChem CID 173328821) has the molecular formula C34H50 and a molecular weight of 458.77 g/mol. Its IUPAC name is 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
PubChem CID173328821
Molecular FormulaC34H50
Molecular Weight458.77 g/mol
Exact Mass458.39
IUPAC Name1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
SMILESCCCCCCCCCCc1ccc(C=CC=Cc2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C34H50/c1-3-5-7-9-11-12-14-16-20-32-25-29-34(30-26-32)22-18-17-21-33-27-23-31(24-28-33)19-15-13-10-8-6-4-2/h17-18,21-30H,3-16,19-20H2,1-2H3
InChIKeyQYGBRJNCLPFDID-UHFFFAOYSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379
1-decyl-4-hept-1-enylbenzene
CID 173045869
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
3-(4-butylphenyl)prop-2-enal
CID 20981088
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
1-hexyl-4-[(1E,5E)-6-(4-propylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043973
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene?
The IUPAC name of 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene (CID 173328821) is 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene.
What is the SMILES notation for 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene?
The canonical SMILES for 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene is CCCCCCCCCCc1ccc(C=CC=Cc2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene?
The InChIKey is QYGBRJNCLPFDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50/c1-3-5-7-9-11-12-14-16-20-32-25-29-34(30-26-32)22-18-17-21-33-27-23-31(24-28-33)19-15-13-10-8-6-4-2/h17-18,21-30H,3-16,19-20H2,1-2H3.
What are the key properties of 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene?
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene has a molecular weight of 458.77 g/mol, XLogP of 11.00, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 173328821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).