5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C16H19F3O2 — CID 118231089

IUPAC5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC1(C)C2CC(C3C4C=CC(C4)C32)C1(C(=O)O)C(F)(F)F
InChIInChI=1S/C16H19F3O2/c1-14(2)9-6-10(15(14,13(20)21)16(17,18)19)12-8-4-3-7(5-8)11(9)12/h3-4,7-12H,5-6H2,1-2H3,(H,20,21)
InChIKeyPVJPIPINRYAZQH-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.73
Rot. Bonds1

About 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 118231089) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID118231089
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC1(C)C2CC(C3C4C=CC(C4)C32)C1(C(=O)O)C(F)(F)F
InChIInChI=1S/C16H19F3O2/c1-14(2)9-6-10(15(14,13(20)21)16(17,18)19)12-8-4-3-7(5-8)11(9)12/h3-4,7-12H,5-6H2,1-2H3,(H,20,21)
InChIKeyPVJPIPINRYAZQH-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.73
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 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 118231089) is 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CC1(C)C2CC(C3C4C=CC(C4)C32)C1(C(=O)O)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is PVJPIPINRYAZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-14(2)9-6-10(15(14,13(20)21)16(17,18)19)12-8-4-3-7(5-8)11(9)12/h3-4,7-12H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 118231089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).