2-chloro-4-dodec-1-ynyl-1-methylbenzene

C19H27Cl — CID 146002939

IUPAC2-chloro-4-dodec-1-ynyl-1-methylbenzene
SMILESCCCCCCCCCCC#Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H27Cl/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)19(20)16-18/h14-16H,3-11H2,1-2H3
InChIKeyIVHNYBIEKRSRFG-UHFFFAOYSA-N
MW290.88 g/mol
LogP6.53
Rot. Bonds8

About 2-chloro-4-dodec-1-ynyl-1-methylbenzene

2-chloro-4-dodec-1-ynyl-1-methylbenzene (PubChem CID 146002939) has the molecular formula C19H27Cl and a molecular weight of 290.88 g/mol. Its IUPAC name is 2-chloro-4-dodec-1-ynyl-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-dodec-1-ynyl-1-methylbenzene
PubChem CID146002939
Molecular FormulaC19H27Cl
Molecular Weight290.88 g/mol
Exact Mass290.18
IUPAC Name2-chloro-4-dodec-1-ynyl-1-methylbenzene
SMILESCCCCCCCCCCC#Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C19H27Cl/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)19(20)16-18/h14-16H,3-11H2,1-2H3
InChIKeyIVHNYBIEKRSRFG-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.88
LogP ≤ 56.53
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

2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
tridec-1-ynylbenzene
CID 19991064
2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine
CID 67187845
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
1-bromo-3-non-1-ynylbenzene
CID 155367802
2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole
CID 59181287
ethane;non-1-ynylbenzene
CID 143616673

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dodec-1-ynyl-1-methylbenzene?
The IUPAC name of 2-chloro-4-dodec-1-ynyl-1-methylbenzene (CID 146002939) is 2-chloro-4-dodec-1-ynyl-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-dodec-1-ynyl-1-methylbenzene?
The canonical SMILES for 2-chloro-4-dodec-1-ynyl-1-methylbenzene is CCCCCCCCCCC#Cc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-dodec-1-ynyl-1-methylbenzene?
The InChIKey is IVHNYBIEKRSRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)19(20)16-18/h14-16H,3-11H2,1-2H3.
What are the key properties of 2-chloro-4-dodec-1-ynyl-1-methylbenzene?
2-chloro-4-dodec-1-ynyl-1-methylbenzene has a molecular weight of 290.88 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-dodec-1-ynyl-1-methylbenzene is sourced from PubChem (CID 146002939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).