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

C17H19F5O2 — CID 21018048

IUPAC1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentan-2-one
SMILESCC(O)(C1CC2CC1C1C3C=CC(C3)C21)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C17H19F5O2/c1-15(24,16(18,19)14(23)17(20,21)22)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13,24H,4-6H2,1H3
InChIKeyMMMBBVHCAVOWCM-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.60
Rot. Bonds3

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

1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentan-2-one (PubChem CID 21018048) has the molecular formula C17H19F5O2 and a molecular weight of 350.33 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)pentan-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)pentan-2-one
PubChem CID21018048
Molecular FormulaC17H19F5O2
Molecular Weight350.33 g/mol
Exact Mass350.13
IUPAC Name1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentan-2-one
SMILESCC(O)(C1CC2CC1C1C3C=CC(C3)C21)C(F)(F)C(=O)C(F)(F)F
InChIInChI=1S/C17H19F5O2/c1-15(24,16(18,19)14(23)17(20,21)22)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13,24H,4-6H2,1H3
InChIKeyMMMBBVHCAVOWCM-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.60
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)pentan-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)pentan-2-one (CID 21018048) is 1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentan-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)pentan-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)pentan-2-one is CC(O)(C1CC2CC1C1C3C=CC(C3)C21)C(F)(F)C(=O)C(F)(F)F.
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)pentan-2-one?
The InChIKey is MMMBBVHCAVOWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O2/c1-15(24,16(18,19)14(23)17(20,21)22)11-6-9-5-10(11)13-8-3-2-7(4-8)12(9)13/h2-3,7-13,24H,4-6H2,1H3.
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)pentan-2-one?
1,1,1,3,3-pentafluoro-4-hydroxy-4-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)pentan-2-one has a molecular weight of 350.33 g/mol, XLogP of 3.60, 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)pentan-2-one is sourced from PubChem (CID 21018048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).