1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene

C32H42 — CID 100934504

IUPAC1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCCCc1ccc(C#CC#Cc2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C32H42/c1-3-5-7-9-11-13-17-29-21-25-31(26-22-29)19-15-16-20-32-27-23-30(24-28-32)18-14-12-10-8-6-4-2/h21-28H,3-14,17-18H2,1-2H3
InChIKeyATZCOBNCXFTAOE-UHFFFAOYSA-N
MW426.69 g/mol
LogP8.90
Rot. Bonds14

About 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene

1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene (PubChem CID 100934504) has the molecular formula C32H42 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
PubChem CID100934504
Molecular FormulaC32H42
Molecular Weight426.69 g/mol
Exact Mass426.33
IUPAC Name1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
SMILESCCCCCCCCc1ccc(C#CC#Cc2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C32H42/c1-3-5-7-9-11-13-17-29-21-25-31(26-22-29)19-15-16-20-32-27-23-30(24-28-32)18-14-12-10-8-6-4-2/h21-28H,3-14,17-18H2,1-2H3
InChIKeyATZCOBNCXFTAOE-UHFFFAOYSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4-(4-hexylphenyl)buta-1,3-diynyl-trimethylsilane
CID 12032946
1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 151473865
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 54055732
1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 152623562
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene (CID 100934504) is 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene is CCCCCCCCc1ccc(C#CC#Cc2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene?
The InChIKey is ATZCOBNCXFTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42/c1-3-5-7-9-11-13-17-29-21-25-31(26-22-29)19-15-16-20-32-27-23-30(24-28-32)18-14-12-10-8-6-4-2/h21-28H,3-14,17-18H2,1-2H3.
What are the key properties of 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene?
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene has a molecular weight of 426.69 g/mol, XLogP of 8.90, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 100934504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).