ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate

C19H32F2O5 — CID 156865295

IUPACethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCCCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)F)O1
InChIInChI=1S/C19H32F2O5/c1-4-7-8-9-10-11-12-25-15-13-14(23-5-2)16(19(22)24-6-3)17(26-15)18(20)21/h14-15,18H,4-13H2,1-3H3
InChIKeyCUVPFZLOMINOIH-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.60
Rot. Bonds13

About ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate

ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 156865295) has the molecular formula C19H32F2O5 and a molecular weight of 378.46 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID156865295
Molecular FormulaC19H32F2O5
Molecular Weight378.46 g/mol
Exact Mass378.22
IUPAC Nameethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCCCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)F)O1
InChIInChI=1S/C19H32F2O5/c1-4-7-8-9-10-11-12-25-15-13-14(23-5-2)16(19(22)24-6-3)17(26-15)18(20)21/h14-15,18H,4-13H2,1-3H3
InChIKeyCUVPFZLOMINOIH-UHFFFAOYSA-N
XLogP4.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 9-[(3R)-2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
CID 91354414
Propan-2-yl 9-[2-(4,4-difluoro-3-oxodecyl)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]nonanoate
CID 91514975
ethyl 2-cyclohexyloxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865296
ethyl 4-ethoxy-2-(2-methylpropoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865297
ethyl 2-cyclohexyloxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865298
ethyl 4-ethoxy-2-propoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865299
ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865300
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865302
ethyl 6-(difluoromethyl)-4-ethoxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865303
ethyl 2-butoxy-4-ethoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865306
ethyl 6-(difluoromethyl)-2,4-diethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865307
ethyl 6-(difluoromethyl)-4-ethoxy-2-propoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865308

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 156865295) is ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate is CCCCCCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)F)O1.
What is the InChIKey of ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is CUVPFZLOMINOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O5/c1-4-7-8-9-10-11-12-25-15-13-14(23-5-2)16(19(22)24-6-3)17(26-15)18(20)21/h14-15,18H,4-13H2,1-3H3.
What are the key properties of ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 378.46 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 156865295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).