[5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H21F5O5 — CID 59310513

IUPAC[5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOCOC1(C(F)(F)F)OC(COC(=O)C2CC3C=CC2C3)CC1(F)F
InChIInChI=1S/C17H21F5O5/c1-2-24-9-26-16(17(20,21)22)15(18,19)7-12(27-16)8-25-14(23)13-6-10-3-4-11(13)5-10/h3-4,10-13H,2,5-9H2,1H3
InChIKeyUTWLKJZRSZSDGC-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.44
Rot. Bonds7

About [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

[5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59310513) has the molecular formula C17H21F5O5 and a molecular weight of 400.34 g/mol. Its IUPAC name is [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59310513
Molecular FormulaC17H21F5O5
Molecular Weight400.34 g/mol
Exact Mass400.13
IUPAC Name[5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOCOC1(C(F)(F)F)OC(COC(=O)C2CC3C=CC2C3)CC1(F)F
InChIInChI=1S/C17H21F5O5/c1-2-24-9-26-16(17(20,21)22)15(18,19)7-12(27-16)8-25-14(23)13-6-10-3-4-11(13)5-10/h3-4,10-13H,2,5-9H2,1H3
InChIKeyUTWLKJZRSZSDGC-UHFFFAOYSA-N
XLogP3.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59310513) is [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOCOC1(C(F)(F)F)OC(COC(=O)C2CC3C=CC2C3)CC1(F)F.
What is the InChIKey of [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is UTWLKJZRSZSDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O5/c1-2-24-9-26-16(17(20,21)22)15(18,19)7-12(27-16)8-25-14(23)13-6-10-3-4-11(13)5-10/h3-4,10-13H,2,5-9H2,1H3.
What are the key properties of [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 400.34 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59310513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).