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

C17H25F3O2 — CID 91704355

IUPAC(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate
SMILESCC1(C)CCCC2(C)C(COC(=O)C(F)(F)F)C3CCC2C31
InChIInChI=1S/C17H25F3O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-22-14(21)17(18,19)20/h10-13H,4-9H2,1-3H3
InChIKeyDBEVQQPQZZVOSV-UHFFFAOYSA-N
MW318.38 g/mol
LogP4.58
Rot. Bonds2

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

(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate (PubChem CID 91704355) has the molecular formula C17H25F3O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate
PubChem CID91704355
Molecular FormulaC17H25F3O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate
SMILESCC1(C)CCCC2(C)C(COC(=O)C(F)(F)F)C3CCC2C31
InChIInChI=1S/C17H25F3O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-22-14(21)17(18,19)20/h10-13H,4-9H2,1-3H3
InChIKeyDBEVQQPQZZVOSV-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

(-)-Isolongifolol, acetate
CID 14634627
2-(3,3-Dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl acetate
CID 44448328
(-)-Isolongifolol, heptafluorobutyrate
CID 91704353
(-)-Isolongifolol, pentafluoropropionate
CID 91704354
(5-Fluoro-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 138974184
(6-Fluoro-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 138975026
2-Bicyclo[2.2.1]heptanylmethyl 2,2-difluoroacetate
CID 58225704
(3-Methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoroacetate
CID 58225803
[2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2,2-dimethylbutanoate
CID 58887014
(3-Methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
CID 59602351
2-Bicyclo[2.2.1]heptanylmethyl 2,2-difluoropropanoate
CID 59602524
8-Tricyclo[5.2.1.02,6]decanylmethyl 2,2-difluoropropanoate
CID 90712899

Frequently Asked Questions

What is the IUPAC name of (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate (CID 91704355) is (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate is CC1(C)CCCC2(C)C(COC(=O)C(F)(F)F)C3CCC2C31.
What is the InChIKey of (3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is DBEVQQPQZZVOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O2/c1-15(2)7-4-8-16(3)11-6-5-10(13(11)15)12(16)9-22-14(21)17(18,19)20/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 2,2,2-trifluoroacetate?
(3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 318.38 g/mol, XLogP of 4.58, 2 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 2,2,2-trifluoroacetate is sourced from PubChem (CID 91704355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).