(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate

C18H27F3O2 — CID 58003167

IUPAC(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)C(C)(CC)C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C18H27F3O2/c1-4-16(3,18(19,20)21)15(22)23-17(5-2)10-11-9-14(17)13-8-6-7-12(11)13/h11-14H,4-10H2,1-3H3
InChIKeyQJBGEADEMPFGLD-UHFFFAOYSA-N
MW332.41 g/mol
LogP5.11
Rot. Bonds4

About (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58003167) has the molecular formula C18H27F3O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58003167
Molecular FormulaC18H27F3O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)C(C)(CC)C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C18H27F3O2/c1-4-16(3,18(19,20)21)15(22)23-17(5-2)10-11-9-14(17)13-8-6-7-12(11)13/h11-14H,4-10H2,1-3H3
InChIKeyQJBGEADEMPFGLD-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58003167) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC1(OC(=O)C(C)(CC)C(F)(F)F)CC2CC1C1CCCC21.
What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is QJBGEADEMPFGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O2/c1-4-16(3,18(19,20)21)15(22)23-17(5-2)10-11-9-14(17)13-8-6-7-12(11)13/h11-14H,4-10H2,1-3H3.
What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate?
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 332.41 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58003167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).