dodec-9-ynyl 2-chlorobenzoate

C19H25ClO2 — CID 530513

IUPACdodec-9-ynyl 2-chlorobenzoate
SMILESCCC#CCCCCCCCCOC(=O)c1ccccc1Cl
InChIInChI=1S/C19H25ClO2/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(21)17-14-11-12-15-18(17)20/h11-12,14-15H,2,5-10,13,16H2,1H3
InChIKeySUDQXLLPAJDXDC-UHFFFAOYSA-N
MW320.86 g/mol
LogP5.64
Rot. Bonds9

About dodec-9-ynyl 2-chlorobenzoate

dodec-9-ynyl 2-chlorobenzoate (PubChem CID 530513) has the molecular formula C19H25ClO2 and a molecular weight of 320.86 g/mol. Its IUPAC name is dodec-9-ynyl 2-chlorobenzoate.

Molecular Properties

Compound Namedodec-9-ynyl 2-chlorobenzoate
PubChem CID530513
Molecular FormulaC19H25ClO2
Molecular Weight320.86 g/mol
Exact Mass320.15
IUPAC Namedodec-9-ynyl 2-chlorobenzoate
SMILESCCC#CCCCCCCCCOC(=O)c1ccccc1Cl
InChIInChI=1S/C19H25ClO2/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(21)17-14-11-12-15-18(17)20/h11-12,14-15H,2,5-10,13,16H2,1H3
InChIKeySUDQXLLPAJDXDC-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.86
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-oxopentyl 2-chlorobenzoate
CID 78846434
dodec-9-ynyl pyridine-3-carboxylate
CID 531745
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
hept-6-ynyl 2-methylbenzoate
CID 75450728
nonyl 2-amino-3-chlorobenzoate
CID 115547766
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of dodec-9-ynyl 2-chlorobenzoate?
The IUPAC name of dodec-9-ynyl 2-chlorobenzoate (CID 530513) is dodec-9-ynyl 2-chlorobenzoate.
What is the SMILES notation for dodec-9-ynyl 2-chlorobenzoate?
The canonical SMILES for dodec-9-ynyl 2-chlorobenzoate is CCC#CCCCCCCCCOC(=O)c1ccccc1Cl.
What is the InChIKey of dodec-9-ynyl 2-chlorobenzoate?
The InChIKey is SUDQXLLPAJDXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClO2/c1-2-3-4-5-6-7-8-9-10-13-16-22-19(21)17-14-11-12-15-18(17)20/h11-12,14-15H,2,5-10,13,16H2,1H3.
What are the key properties of dodec-9-ynyl 2-chlorobenzoate?
dodec-9-ynyl 2-chlorobenzoate has a molecular weight of 320.86 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-9-ynyl 2-chlorobenzoate is sourced from PubChem (CID 530513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).