3-pentylundeca-1,4-diynylbenzene

C22H30 — CID 164898944

IUPAC3-pentylundeca-1,4-diynylbenzene
SMILESCCCCCCC#CC(C#Cc1ccccc1)CCCCC
InChIInChI=1S/C22H30/c1-3-5-7-8-9-12-16-21(15-11-6-4-2)19-20-22-17-13-10-14-18-22/h10,13-14,17-18,21H,3-9,11,15H2,1-2H3
InChIKeyCAPGKLSBCWYUPF-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.21
Rot. Bonds8

About 3-pentylundeca-1,4-diynylbenzene

3-pentylundeca-1,4-diynylbenzene (PubChem CID 164898944) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 3-pentylundeca-1,4-diynylbenzene.

Molecular Properties

Compound Name3-pentylundeca-1,4-diynylbenzene
PubChem CID164898944
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name3-pentylundeca-1,4-diynylbenzene
SMILESCCCCCCC#CC(C#Cc1ccccc1)CCCCC
InChIInChI=1S/C22H30/c1-3-5-7-8-9-12-16-21(15-11-6-4-2)19-20-22-17-13-10-14-18-22/h10,13-14,17-18,21H,3-9,11,15H2,1-2H3
InChIKeyCAPGKLSBCWYUPF-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.21
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

tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
(E)-3-methyl-6-(2-phenylethynyl)tetradec-2-en-8-yn-7-ol
CID 11045515
(3S,5R)-1-phenylundec-1-yne-3,5-diol
CID 101380795
1-phenyldec-1-yn-4-ol
CID 15174596
3-dodecylsulfanylbut-1-ynylbenzene
CID 135016817
2-methyldec-3-ynylbenzene
CID 102174838
1-(4-phenylphenyl)oct-1-yn-3-ol
CID 146002722
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
CID 173180854
1-methoxyoct-2-ynylsulfanylbenzene
CID 10800593

Frequently Asked Questions

What is the IUPAC name of 3-pentylundeca-1,4-diynylbenzene?
The IUPAC name of 3-pentylundeca-1,4-diynylbenzene (CID 164898944) is 3-pentylundeca-1,4-diynylbenzene.
What is the SMILES notation for 3-pentylundeca-1,4-diynylbenzene?
The canonical SMILES for 3-pentylundeca-1,4-diynylbenzene is CCCCCCC#CC(C#Cc1ccccc1)CCCCC.
What is the InChIKey of 3-pentylundeca-1,4-diynylbenzene?
The InChIKey is CAPGKLSBCWYUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-3-5-7-8-9-12-16-21(15-11-6-4-2)19-20-22-17-13-10-14-18-22/h10,13-14,17-18,21H,3-9,11,15H2,1-2H3.
What are the key properties of 3-pentylundeca-1,4-diynylbenzene?
3-pentylundeca-1,4-diynylbenzene has a molecular weight of 294.48 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylundeca-1,4-diynylbenzene is sourced from PubChem (CID 164898944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).