(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate

C22H35F3O4 — CID 23518204

IUPAC(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate
SMILESCCC1(OC(=O)C(C)C(C)OCCC(C)(O)C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C22H35F3O4/c1-5-21(12-15-11-18(21)17-8-6-7-16(15)17)29-19(26)13(2)14(3)28-10-9-20(4,27)22(23,24)25/h13-18,27H,5-12H2,1-4H3
InChIKeyCTNGYLMEJSOUTN-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.88
Rot. Bonds8

About (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate (PubChem CID 23518204) has the molecular formula C22H35F3O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate.

Molecular Properties

Compound Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate
PubChem CID23518204
Molecular FormulaC22H35F3O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate
SMILESCCC1(OC(=O)C(C)C(C)OCCC(C)(O)C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C22H35F3O4/c1-5-21(12-15-11-18(21)17-8-6-7-16(15)17)29-19(26)13(2)14(3)28-10-9-20(4,27)22(23,24)25/h13-18,27H,5-12H2,1-4H3
InChIKeyCTNGYLMEJSOUTN-UHFFFAOYSA-N
XLogP4.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate?
The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate (CID 23518204) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate.
What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate?
The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate is CCC1(OC(=O)C(C)C(C)OCCC(C)(O)C(F)(F)F)CC2CC1C1CCCC21.
What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate?
The InChIKey is CTNGYLMEJSOUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O4/c1-5-21(12-15-11-18(21)17-8-6-7-16(15)17)29-19(26)13(2)14(3)28-10-9-20(4,27)22(23,24)25/h13-18,27H,5-12H2,1-4H3.
What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate?
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate has a molecular weight of 420.51 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)butanoate is sourced from PubChem (CID 23518204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).