1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene

C24H26 — CID 14439222

IUPAC1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCCC#Cc1ccc(C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C24H26/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)20-19-23-15-11-21(9-4-2)12-16-23/h11-18H,3-7,9H2,1-2H3
InChIKeyRNIUYLOFRNKKGA-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.97
Rot. Bonds5

About 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene

1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene (PubChem CID 14439222) has the molecular formula C24H26 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
PubChem CID14439222
Molecular FormulaC24H26
Molecular Weight314.47 g/mol
Exact Mass314.20
IUPAC Name1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
SMILESCCCCCC#Cc1ccc(C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C24H26/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)20-19-23-15-11-21(9-4-2)12-16-23/h11-18H,3-7,9H2,1-2H3
InChIKeyRNIUYLOFRNKKGA-UHFFFAOYSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.97
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-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-hept-2-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 18940096
2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
CID 19013835
2-(4-hept-1-ynylphenyl)acetonitrile
CID 25221721
4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol
CID 173376467
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
(4-hex-1-ynylphenyl)methanol
CID 101212882
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
1-butyl-4-but-1-ynylbenzene
CID 173385360
tridec-1-ynylbenzene
CID 19991064
S-(4-hept-1-ynylphenyl) 4-heptylbenzenecarbothioate
CID 102208817

Frequently Asked Questions

What is the IUPAC name of 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The IUPAC name of 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene (CID 14439222) is 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The canonical SMILES for 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene is CCCCCC#Cc1ccc(C#Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene?
The InChIKey is RNIUYLOFRNKKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26/c1-3-5-6-7-8-10-22-13-17-24(18-14-22)20-19-23-15-11-21(9-4-2)12-16-23/h11-18H,3-7,9H2,1-2H3.
What are the key properties of 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene?
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene has a molecular weight of 314.47 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene is sourced from PubChem (CID 14439222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).