[8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate

C13H14F6O3 — CID 89000471

IUPAC[8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(C1)OC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6O3/c1-6(2)10(20)21-7-3-4-8-9(5-7)22-11(8,12(14,15)16)13(17,18)19/h7-9H,1,3-5H2,2H3
InChIKeyUZRCSOGSEOXURS-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.54
Rot. Bonds2

About [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate

[8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate (PubChem CID 89000471) has the molecular formula C13H14F6O3 and a molecular weight of 332.24 g/mol. Its IUPAC name is [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate
PubChem CID89000471
Molecular FormulaC13H14F6O3
Molecular Weight332.24 g/mol
Exact Mass332.08
IUPAC Name[8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(C1)OC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6O3/c1-6(2)10(20)21-7-3-4-8-9(5-7)22-11(8,12(14,15)16)13(17,18)19/h7-9H,1,3-5H2,2H3
InChIKeyUZRCSOGSEOXURS-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate
CID 58455654
[3-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
CID 141230504
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58819322
(3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
CID 20731211
[3-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 141303889
8-azabicyclo[3.2.1]octan-3-yl 2-methylprop-2-enoate
CID 164845118
(3,4-diethoxycyclohexyl) 2-methylprop-2-enoate
CID 174980293
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(1-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-3,1'-cyclopentane]-5-yl) 2-methylprop-2-enoate
CID 20731195
[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cycloheptyl] 2-methylprop-2-enoate
CID 126595758
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930

Frequently Asked Questions

What is the IUPAC name of [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate (CID 89000471) is [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC2C(C1)OC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate?
The InChIKey is UZRCSOGSEOXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O3/c1-6(2)10(20)21-7-3-4-8-9(5-7)22-11(8,12(14,15)16)13(17,18)19/h7-9H,1,3-5H2,2H3.
What are the key properties of [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate?
[8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate has a molecular weight of 332.24 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8-bis(trifluoromethyl)-7-oxabicyclo[4.2.0]octan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89000471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).