tridec-1-ynylbenzene

C19H28 — CID 19991064

IUPACtridec-1-ynylbenzene
SMILESCCCCCCCCCCCC#Cc1ccccc1
InChIInChI=1S/C19H28/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11H2,1H3
InChIKeyZAYCBPBKTCOWPL-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.96
Rot. Bonds9

About tridec-1-ynylbenzene

tridec-1-ynylbenzene (PubChem CID 19991064) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is tridec-1-ynylbenzene.

Molecular Properties

Compound Nametridec-1-ynylbenzene
PubChem CID19991064
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Nametridec-1-ynylbenzene
SMILESCCCCCCCCCCCC#Cc1ccccc1
InChIInChI=1S/C19H28/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11H2,1H3
InChIKeyZAYCBPBKTCOWPL-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.96
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

ethane;non-1-ynylbenzene
CID 143616673
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
deca-1,9-diynylbenzene
CID 86004260
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
1-bromo-3-non-1-ynylbenzene
CID 155367802
3-pentylundeca-1,4-diynylbenzene
CID 164898944
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
5-phenyl-N-propylpent-4-yn-1-amine
CID 11401415

Frequently Asked Questions

What is the IUPAC name of tridec-1-ynylbenzene?
The IUPAC name of tridec-1-ynylbenzene (CID 19991064) is tridec-1-ynylbenzene.
What is the SMILES notation for tridec-1-ynylbenzene?
The canonical SMILES for tridec-1-ynylbenzene is CCCCCCCCCCCC#Cc1ccccc1.
What is the InChIKey of tridec-1-ynylbenzene?
The InChIKey is ZAYCBPBKTCOWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18-19/h12,14-15,17-18H,2-11H2,1H3.
What are the key properties of tridec-1-ynylbenzene?
tridec-1-ynylbenzene has a molecular weight of 256.43 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-1-ynylbenzene is sourced from PubChem (CID 19991064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).