5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C18H25FO2 — CID 118231101

IUPAC5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCCC1(C)C2CC(C3C4CC(C(C)=C4C)C32)C1(F)C(=O)O
InChIInChI=1S/C18H25FO2/c1-5-17(4)12-7-13(18(17,19)16(20)21)15-11-6-10(14(12)15)8(2)9(11)3/h10-15H,5-7H2,1-4H3,(H,20,21)
InChIKeyHWLZVVXDDFNUQH-UHFFFAOYSA-N
MW292.39 g/mol
LogP4.06
Rot. Bonds2

About 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 118231101) has the molecular formula C18H25FO2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID118231101
Molecular FormulaC18H25FO2
Molecular Weight292.39 g/mol
Exact Mass292.18
IUPAC Name5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCCC1(C)C2CC(C3C4CC(C(C)=C4C)C32)C1(F)C(=O)O
InChIInChI=1S/C18H25FO2/c1-5-17(4)12-7-13(18(17,19)16(20)21)15-11-6-10(14(12)15)8(2)9(11)3/h10-15H,5-7H2,1-4H3,(H,20,21)
InChIKeyHWLZVVXDDFNUQH-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 118231101) is 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CCC1(C)C2CC(C3C4CC(C(C)=C4C)C32)C1(F)C(=O)O.
What is the InChIKey of 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is HWLZVVXDDFNUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO2/c1-5-17(4)12-7-13(18(17,19)16(20)21)15-11-6-10(14(12)15)8(2)9(11)3/h10-15H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 292.39 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-fluoro-5,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 118231101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).