[3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate

C14H19F3O3 — CID 163940985

IUPAC[3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate
SMILESC=COC1(C)CC2CC(C1)C(OC(C)=O)(C(F)(F)F)C2
InChIInChI=1S/C14H19F3O3/c1-4-19-12(3)6-10-5-11(8-12)13(7-10,14(15,16)17)20-9(2)18/h4,10-11H,1,5-8H2,2-3H3
InChIKeyRQXYNCBKKBFFGY-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.59
Rot. Bonds3

About [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate

[3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate (PubChem CID 163940985) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate.

Molecular Properties

Compound Name[3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate
PubChem CID163940985
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name[3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate
SMILESC=COC1(C)CC2CC(C1)C(OC(C)=O)(C(F)(F)F)C2
InChIInChI=1S/C14H19F3O3/c1-4-19-12(3)6-10-5-11(8-12)13(7-10,14(15,16)17)20-9(2)18/h4,10-11H,1,5-8H2,2-3H3
InChIKeyRQXYNCBKKBFFGY-UHFFFAOYSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 101166645
[6-fluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-3-bicyclo[3.2.1]octanyl] 2-methylpropanoate
CID 143282719
(7-ethenyl-2-methyl-2-tetracyclo[5.2.1.03,8.05,8]decanyl) acetate
CID 123177438
[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate
CID 58995477
1-fluoro-3-(trifluoromethyl)adamantane;prop-2-enoic acid
CID 175603286
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 71196222
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
(1-acetyloxy-5-methoxy-2-methyl-2-adamantyl) acetate
CID 54070163
[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate
CID 123322608

Frequently Asked Questions

What is the IUPAC name of [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate?
The IUPAC name of [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate (CID 163940985) is [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate.
What is the SMILES notation for [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate?
The canonical SMILES for [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate is C=COC1(C)CC2CC(C1)C(OC(C)=O)(C(F)(F)F)C2.
What is the InChIKey of [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate?
The InChIKey is RQXYNCBKKBFFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-4-19-12(3)6-10-5-11(8-12)13(7-10,14(15,16)17)20-9(2)18/h4,10-11H,1,5-8H2,2-3H3.
What are the key properties of [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate?
[3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate has a molecular weight of 292.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethenoxy-3-methyl-6-(trifluoromethyl)-6-bicyclo[3.2.1]octanyl] acetate is sourced from PubChem (CID 163940985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).