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

C18H25F5O2 — CID 91704354

IUPAC(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESCC1(C)CCCC2(C)C(COC(=O)C(F)(F)C(F)(F)F)C3CCC2C31
InChIInChI=1S/C18H25F5O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-25-14(24)17(19,20)18(21,22)23/h10-13H,4-9H2,1-3H3
InChIKeyLVKNWPLEJLNUEW-UHFFFAOYSA-N
MW368.39 g/mol
LogP5.22
Rot. Bonds3

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

(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91704354) has the molecular formula C18H25F5O2 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91704354
Molecular FormulaC18H25F5O2
Molecular Weight368.39 g/mol
Exact Mass368.18
IUPAC Name(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate
SMILESCC1(C)CCCC2(C)C(COC(=O)C(F)(F)C(F)(F)F)C3CCC2C31
InChIInChI=1S/C18H25F5O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-25-14(24)17(19,20)18(21,22)23/h10-13H,4-9H2,1-3H3
InChIKeyLVKNWPLEJLNUEW-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.22
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 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate (CID 91704354) is (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate is CC1(C)CCCC2(C)C(COC(=O)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 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is LVKNWPLEJLNUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F5O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-25-14(24)17(19,20)18(21,22)23/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 2,2,3,3,3-pentafluoropropanoate?
(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 368.39 g/mol, XLogP of 5.22, 3 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 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91704354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).