(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

C19H25F7O2 — CID 91704353

IUPAC(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1(C)CCCC2(C)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)C3CCC2C31
InChIInChI=1S/C19H25F7O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-28-14(27)17(20,21)18(22,23)19(24,25)26/h10-13H,4-9H2,1-3H3
InChIKeyUZBXZJGGLZIZQD-UHFFFAOYSA-N
MW418.39 g/mol
LogP5.85
Rot. Bonds4

About (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate

(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91704353) has the molecular formula C19H25F7O2 and a molecular weight of 418.39 g/mol. Its IUPAC name is (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91704353
Molecular FormulaC19H25F7O2
Molecular Weight418.39 g/mol
Exact Mass418.17
IUPAC Name(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1(C)CCCC2(C)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)C3CCC2C31
InChIInChI=1S/C19H25F7O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-28-14(27)17(20,21)18(22,23)19(24,25)26/h10-13H,4-9H2,1-3H3
InChIKeyUZBXZJGGLZIZQD-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91704353) is (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC1(C)CCCC2(C)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)C3CCC2C31.
What is the InChIKey of (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is UZBXZJGGLZIZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F7O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-28-14(27)17(20,21)18(22,23)19(24,25)26/h10-13H,4-9H2,1-3H3.
What are the key properties of (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate?
(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 418.39 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91704353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).