4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one

C17H24O2 — CID 10106689

IUPAC4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one
SMILESC#CCCCCCCCC/C=C/C1=CC(C)OC1=O
InChIInChI=1S/C17H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h1,12-15H,4-11H2,2H3/b13-12+
InChIKeyUDSHKXBGZYFEIY-OUKQBFOZSA-N
MW260.38 g/mol
LogP4.17
Rot. Bonds9

About 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one

4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one (PubChem CID 10106689) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one
PubChem CID10106689
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one
SMILESC#CCCCCCCCC/C=C/C1=CC(C)OC1=O
InChIInChI=1S/C17H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h1,12-15H,4-11H2,2H3/b13-12+
InChIKeyUDSHKXBGZYFEIY-OUKQBFOZSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.17
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 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one (CID 10106689) is 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one is C#CCCCCCCCC/C=C/C1=CC(C)OC1=O.
What is the InChIKey of 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one?
The InChIKey is UDSHKXBGZYFEIY-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h1,12-15H,4-11H2,2H3/b13-12+.
What are the key properties of 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one?
4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one has a molecular weight of 260.38 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-dodec-1-en-11-ynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10106689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).