1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one

C16H17F5O2 — CID 21018044

IUPAC1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C(O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H17F5O2/c17-15(18,14(23)16(19,20)21)13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-13,22H,3-5H2
InChIKeyKIJJOJGMUKUKBG-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.21
Rot. Bonds3

About 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one

1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one (PubChem CID 21018044) has the molecular formula C16H17F5O2 and a molecular weight of 336.30 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one
PubChem CID21018044
Molecular FormulaC16H17F5O2
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C(O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H17F5O2/c17-15(18,14(23)16(19,20)21)13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-13,22H,3-5H2
InChIKeyKIJJOJGMUKUKBG-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one?
The IUPAC name of 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one (CID 21018044) is 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one?
The canonical SMILES for 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one is O=C(C(F)(F)F)C(F)(F)C(O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one?
The InChIKey is KIJJOJGMUKUKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O2/c17-15(18,14(23)16(19,20)21)13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-13,22H,3-5H2.
What are the key properties of 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one?
1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one has a molecular weight of 336.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butan-2-one is sourced from PubChem (CID 21018044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).