4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C11H11FO4 — CID 118231092

IUPAC4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1(F)CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C11H11FO4/c12-11(10(13)14)3-6-7-4-1-2-5(15-4)8(7)9(11)16-6/h1-2,4-9H,3H2,(H,13,14)
InChIKeyMVTJBTOAFZHSSA-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.52
Rot. Bonds1

About 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 118231092) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID118231092
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1(F)CC2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C11H11FO4/c12-11(10(13)14)3-6-7-4-1-2-5(15-4)8(7)9(11)16-6/h1-2,4-9H,3H2,(H,13,14)
InChIKeyMVTJBTOAFZHSSA-UHFFFAOYSA-N
XLogP0.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 118231092) is 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is O=C(O)C1(F)CC2OC1C1C3C=CC(O3)C21.
What is the InChIKey of 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is MVTJBTOAFZHSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c12-11(10(13)14)3-6-7-4-1-2-5(15-4)8(7)9(11)16-6/h1-2,4-9H,3H2,(H,13,14).
What are the key properties of 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 226.20 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 118231092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).