2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C21H29F3O8 — CID 71091523

IUPAC2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOC(=O)C1=C(C(F)(F)F)C2C=CC1O2
InChIInChI=1S/C21H29F3O8/c1-20(2,3)32-16(25)6-7-27-8-9-28-10-11-29-12-13-30-19(26)17-14-4-5-15(31-14)18(17)21(22,23)24/h4-5,14-15H,6-13H2,1-3H3
InChIKeyWRLZZDKBVAMCCP-UHFFFAOYSA-N
MW466.45 g/mol
LogP2.51
Rot. Bonds13

About 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 71091523) has the molecular formula C21H29F3O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID71091523
Molecular FormulaC21H29F3O8
Molecular Weight466.45 g/mol
Exact Mass466.18
IUPAC Name2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOC(=O)C1=C(C(F)(F)F)C2C=CC1O2
InChIInChI=1S/C21H29F3O8/c1-20(2,3)32-16(25)6-7-27-8-9-28-10-11-29-12-13-30-19(26)17-14-4-5-15(31-14)18(17)21(22,23)24/h4-5,14-15H,6-13H2,1-3H3
InChIKeyWRLZZDKBVAMCCP-UHFFFAOYSA-N
XLogP2.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 71091523) is 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CC(C)(C)OC(=O)CCOCCOCCOCCOC(=O)C1=C(C(F)(F)F)C2C=CC1O2.
What is the InChIKey of 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is WRLZZDKBVAMCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O8/c1-20(2,3)32-16(25)6-7-27-8-9-28-10-11-29-12-13-30-19(26)17-14-4-5-15(31-14)18(17)21(22,23)24/h4-5,14-15H,6-13H2,1-3H3.
What are the key properties of 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 466.45 g/mol, XLogP of 2.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl 3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 71091523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).