1-chloro-4-dodec-1-ynylbenzene

C18H25Cl — CID 146003040

IUPAC1-chloro-4-dodec-1-ynylbenzene
SMILESCCCCCCCCCCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C18H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-10H2,1H3
InChIKeyMGVJMOCGAFNEOH-UHFFFAOYSA-N
MW276.85 g/mol
LogP6.22
Rot. Bonds8

About 1-chloro-4-dodec-1-ynylbenzene

1-chloro-4-dodec-1-ynylbenzene (PubChem CID 146003040) has the molecular formula C18H25Cl and a molecular weight of 276.85 g/mol. Its IUPAC name is 1-chloro-4-dodec-1-ynylbenzene.

Molecular Properties

Compound Name1-chloro-4-dodec-1-ynylbenzene
PubChem CID146003040
Molecular FormulaC18H25Cl
Molecular Weight276.85 g/mol
Exact Mass276.16
IUPAC Name1-chloro-4-dodec-1-ynylbenzene
SMILESCCCCCCCCCCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C18H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-10H2,1H3
InChIKeyMGVJMOCGAFNEOH-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.85
LogP ≤ 56.22
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-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
4-(4-chlorophenyl)but-3-yn-1-amine
CID 116641356

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-dodec-1-ynylbenzene?
The IUPAC name of 1-chloro-4-dodec-1-ynylbenzene (CID 146003040) is 1-chloro-4-dodec-1-ynylbenzene.
What is the SMILES notation for 1-chloro-4-dodec-1-ynylbenzene?
The canonical SMILES for 1-chloro-4-dodec-1-ynylbenzene is CCCCCCCCCCC#Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-dodec-1-ynylbenzene?
The InChIKey is MGVJMOCGAFNEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-10H2,1H3.
What are the key properties of 1-chloro-4-dodec-1-ynylbenzene?
1-chloro-4-dodec-1-ynylbenzene has a molecular weight of 276.85 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-dodec-1-ynylbenzene is sourced from PubChem (CID 146003040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).