dodec-10-en-8-ynyl acetate

C14H22O2 — CID 154077171

IUPACdodec-10-en-8-ynyl acetate
SMILESCC=CC#CCCCCCCCOC(C)=O
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4H,7-13H2,1-2H3
InChIKeyPQYHBJQSPQLANQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.47
Rot. Bonds7

About dodec-10-en-8-ynyl acetate

dodec-10-en-8-ynyl acetate (PubChem CID 154077171) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is dodec-10-en-8-ynyl acetate.

Molecular Properties

Compound Namedodec-10-en-8-ynyl acetate
PubChem CID154077171
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namedodec-10-en-8-ynyl acetate
SMILESCC=CC#CCCCCCCCOC(C)=O
InChIInChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4H,7-13H2,1-2H3
InChIKeyPQYHBJQSPQLANQ-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.47
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-10-en-8-ynyl acetate?
The IUPAC name of dodec-10-en-8-ynyl acetate (CID 154077171) is dodec-10-en-8-ynyl acetate.
What is the SMILES notation for dodec-10-en-8-ynyl acetate?
The canonical SMILES for dodec-10-en-8-ynyl acetate is CC=CC#CCCCCCCCOC(C)=O.
What is the InChIKey of dodec-10-en-8-ynyl acetate?
The InChIKey is PQYHBJQSPQLANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-4H,7-13H2,1-2H3.
What are the key properties of dodec-10-en-8-ynyl acetate?
dodec-10-en-8-ynyl acetate has a molecular weight of 222.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-10-en-8-ynyl acetate is sourced from PubChem (CID 154077171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).