12-(furan-2-yl)dodec-9-en-11-ynoic acid

C16H20O3 — CID 123610734

IUPAC12-(furan-2-yl)dodec-9-en-11-ynoic acid
SMILESO=C(O)CCCCCCCC=CC#Cc1ccco1
InChIInChI=1S/C16H20O3/c17-16(18)13-9-7-5-3-1-2-4-6-8-11-15-12-10-14-19-15/h4,6,10,12,14H,1-3,5,7,9,13H2,(H,17,18)
InChIKeyFWAJWYJQJVFQOI-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.00
Rot. Bonds8

About 12-(furan-2-yl)dodec-9-en-11-ynoic acid

12-(furan-2-yl)dodec-9-en-11-ynoic acid (PubChem CID 123610734) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 12-(furan-2-yl)dodec-9-en-11-ynoic acid.

Molecular Properties

Compound Name12-(furan-2-yl)dodec-9-en-11-ynoic acid
PubChem CID123610734
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name12-(furan-2-yl)dodec-9-en-11-ynoic acid
SMILESO=C(O)CCCCCCCC=CC#Cc1ccco1
InChIInChI=1S/C16H20O3/c17-16(18)13-9-7-5-3-1-2-4-6-8-11-15-12-10-14-19-15/h4,6,10,12,14H,1-3,5,7,9,13H2,(H,17,18)
InChIKeyFWAJWYJQJVFQOI-UHFFFAOYSA-N
XLogP4.00
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
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

9-(furan-2-yl)non-8-enoic acid
CID 54107974
(Z)-11-phenylundec-8-en-10-yn-2-one
CID 25186776
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
(E)-2-(furan-2-yl)tetradec-9-en-11,13-diynoic acid
CID 87410997
(Z)-dodec-5-enedioic acid
CID 86751837
24-oxo-24-phenoxytetracos-22-enoic acid
CID 139682772
(E,4Z)-4-(furan-2-ylmethylidene)docos-13-enoic acid
CID 59928970
6-(furan-2-yl)-6-oxohexanoic acid
CID 96622261

Frequently Asked Questions

What is the IUPAC name of 12-(furan-2-yl)dodec-9-en-11-ynoic acid?
The IUPAC name of 12-(furan-2-yl)dodec-9-en-11-ynoic acid (CID 123610734) is 12-(furan-2-yl)dodec-9-en-11-ynoic acid.
What is the SMILES notation for 12-(furan-2-yl)dodec-9-en-11-ynoic acid?
The canonical SMILES for 12-(furan-2-yl)dodec-9-en-11-ynoic acid is O=C(O)CCCCCCCC=CC#Cc1ccco1.
What is the InChIKey of 12-(furan-2-yl)dodec-9-en-11-ynoic acid?
The InChIKey is FWAJWYJQJVFQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-16(18)13-9-7-5-3-1-2-4-6-8-11-15-12-10-14-19-15/h4,6,10,12,14H,1-3,5,7,9,13H2,(H,17,18).
What are the key properties of 12-(furan-2-yl)dodec-9-en-11-ynoic acid?
12-(furan-2-yl)dodec-9-en-11-ynoic acid has a molecular weight of 260.33 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(furan-2-yl)dodec-9-en-11-ynoic acid is sourced from PubChem (CID 123610734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).