[3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate

C20H28F6O4 — CID 129145650

IUPAC[3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
SMILESC=CC(=O)OC12CCCC(C1)C(C)(OC(C)C(O)(C(F)(F)F)C(F)(F)F)C(CC)C2
InChIInChI=1S/C20H28F6O4/c1-5-13-10-17(30-15(27)6-2)9-7-8-14(11-17)16(13,4)29-12(3)18(28,19(21,22)23)20(24,25)26/h6,12-14,28H,2,5,7-11H2,1,3-4H3
InChIKeyUVIBZEQJMXSMKZ-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.09
Rot. Bonds6

About [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate

[3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate (PubChem CID 129145650) has the molecular formula C20H28F6O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
PubChem CID129145650
Molecular FormulaC20H28F6O4
Molecular Weight446.43 g/mol
Exact Mass446.19
IUPAC Name[3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
SMILESC=CC(=O)OC12CCCC(C1)C(C)(OC(C)C(O)(C(F)(F)F)C(F)(F)F)C(CC)C2
InChIInChI=1S/C20H28F6O4/c1-5-13-10-17(30-15(27)6-2)9-7-8-14(11-17)16(13,4)29-12(3)18(28,19(21,22)23)20(24,25)26/h6,12-14,28H,2,5,7-11H2,1,3-4H3
InChIKeyUVIBZEQJMXSMKZ-UHFFFAOYSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate with MolForge

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Related Compounds

1-bicyclo[3.3.2]decanyl prop-2-enoate
CID 164546503
1-bicyclo[4.4.3]tridecanyl prop-2-enoate
CID 169221780
[1-cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] prop-2-enoate
CID 166810519
[2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.2]octanyl] prop-2-enoate
CID 58995477
(5-methoxy-2-methyl-2-adamantyl) prop-2-enoate
CID 58844074
1-bicyclo[7.2.1]dodecanyl prop-2-enoate
CID 169221867
1-bicyclo[2.2.1]heptanyl prop-2-enoate;methyl prop-2-enoate
CID 175853176
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
(1-propan-2-ylcyclobutyl) prop-2-enoate
CID 141276089
1-propan-2-yloxy-2-prop-2-enoyloxycyclohexane-1,2-dicarboxylic acid
CID 18172894
[1-[1,1,3,3,3-pentafluoro-2-methyl-2-(1-methylcyclopentyl)oxypropyl]cyclohexyl] prop-2-enoate
CID 58995521
(5-methoxy-2-propyl-2-adamantyl) prop-2-enoate
CID 58734530

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate?
The IUPAC name of [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate (CID 129145650) is [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate.
What is the SMILES notation for [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate?
The canonical SMILES for [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate is C=CC(=O)OC12CCCC(C1)C(C)(OC(C)C(O)(C(F)(F)F)C(F)(F)F)C(CC)C2.
What is the InChIKey of [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate?
The InChIKey is UVIBZEQJMXSMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F6O4/c1-5-13-10-17(30-15(27)6-2)9-7-8-14(11-17)16(13,4)29-12(3)18(28,19(21,22)23)20(24,25)26/h6,12-14,28H,2,5,7-11H2,1,3-4H3.
What are the key properties of [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate?
[3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate has a molecular weight of 446.43 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl]oxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate is sourced from PubChem (CID 129145650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).