dodec-9-ynyl 3-cyclopentylpropanoate

C20H34O2 — CID 530506

IUPACdodec-9-ynyl 3-cyclopentylpropanoate
SMILESCCC#CCCCCCCCCOC(=O)CCC1CCCC1
InChIInChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-13-18-22-20(21)17-16-19-14-11-12-15-19/h19H,2,5-18H2,1H3
InChIKeyAVFPBHQFAAPMLJ-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.64
Rot. Bonds11

About dodec-9-ynyl 3-cyclopentylpropanoate

dodec-9-ynyl 3-cyclopentylpropanoate (PubChem CID 530506) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is dodec-9-ynyl 3-cyclopentylpropanoate.

Molecular Properties

Compound Namedodec-9-ynyl 3-cyclopentylpropanoate
PubChem CID530506
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Namedodec-9-ynyl 3-cyclopentylpropanoate
SMILESCCC#CCCCCCCCCOC(=O)CCC1CCCC1
InChIInChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-13-18-22-20(21)17-16-19-14-11-12-15-19/h19H,2,5-18H2,1H3
InChIKeyAVFPBHQFAAPMLJ-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
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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Frequently Asked Questions

What is the IUPAC name of dodec-9-ynyl 3-cyclopentylpropanoate?
The IUPAC name of dodec-9-ynyl 3-cyclopentylpropanoate (CID 530506) is dodec-9-ynyl 3-cyclopentylpropanoate.
What is the SMILES notation for dodec-9-ynyl 3-cyclopentylpropanoate?
The canonical SMILES for dodec-9-ynyl 3-cyclopentylpropanoate is CCC#CCCCCCCCCOC(=O)CCC1CCCC1.
What is the InChIKey of dodec-9-ynyl 3-cyclopentylpropanoate?
The InChIKey is AVFPBHQFAAPMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-13-18-22-20(21)17-16-19-14-11-12-15-19/h19H,2,5-18H2,1H3.
What are the key properties of dodec-9-ynyl 3-cyclopentylpropanoate?
dodec-9-ynyl 3-cyclopentylpropanoate has a molecular weight of 306.49 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-9-ynyl 3-cyclopentylpropanoate is sourced from PubChem (CID 530506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).