dodec-9-ynyl cyclohexanecarboxylate

C19H32O2 — CID 582162

IUPACdodec-9-ynyl cyclohexanecarboxylate
SMILESCCC#CCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2,5-17H2,1H3
InChIKeyBYQWJFRPWMNYJQ-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.25
Rot. Bonds9

About dodec-9-ynyl cyclohexanecarboxylate

dodec-9-ynyl cyclohexanecarboxylate (PubChem CID 582162) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is dodec-9-ynyl cyclohexanecarboxylate.

Molecular Properties

Compound Namedodec-9-ynyl cyclohexanecarboxylate
PubChem CID582162
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namedodec-9-ynyl cyclohexanecarboxylate
SMILESCCC#CCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2,5-17H2,1H3
InChIKeyBYQWJFRPWMNYJQ-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of dodec-9-ynyl cyclohexanecarboxylate?
The IUPAC name of dodec-9-ynyl cyclohexanecarboxylate (CID 582162) is dodec-9-ynyl cyclohexanecarboxylate.
What is the SMILES notation for dodec-9-ynyl cyclohexanecarboxylate?
The canonical SMILES for dodec-9-ynyl cyclohexanecarboxylate is CCC#CCCCCCCCCOC(=O)C1CCCCC1.
What is the InChIKey of dodec-9-ynyl cyclohexanecarboxylate?
The InChIKey is BYQWJFRPWMNYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h18H,2,5-17H2,1H3.
What are the key properties of dodec-9-ynyl cyclohexanecarboxylate?
dodec-9-ynyl cyclohexanecarboxylate has a molecular weight of 292.46 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-9-ynyl cyclohexanecarboxylate is sourced from PubChem (CID 582162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).