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

C15H24F2O5 — CID 156865302

IUPACethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)F)O1
InChIInChI=1S/C15H24F2O5/c1-4-7-8-21-11-9-10(19-5-2)12(15(18)20-6-3)13(22-11)14(16)17/h10-11,14H,4-9H2,1-3H3
InChIKeySKOFHIIBPFUDOW-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.04
Rot. Bonds9

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

ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 156865302) has the molecular formula C15H24F2O5 and a molecular weight of 322.35 g/mol. Its IUPAC name is ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID156865302
Molecular FormulaC15H24F2O5
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Nameethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)F)O1
InChIInChI=1S/C15H24F2O5/c1-4-7-8-21-11-9-10(19-5-2)12(15(18)20-6-3)13(22-11)14(16)17/h10-11,14H,4-9H2,1-3H3
InChIKeySKOFHIIBPFUDOW-UHFFFAOYSA-N
XLogP3.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.04
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

ethyl 6-(difluoromethyl)-4-ethoxy-2-octoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865295
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 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
ethyl 6-(difluoromethyl)-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269522
ethyl 2-hydroxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 163269525

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 156865302) is ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate is CCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)F)O1.
What is the InChIKey of ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is SKOFHIIBPFUDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2O5/c1-4-7-8-21-11-9-10(19-5-2)12(15(18)20-6-3)13(22-11)14(16)17/h10-11,14H,4-9H2,1-3H3.
What are the key properties of ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 322.35 g/mol, XLogP of 3.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxy-6-(difluoromethyl)-4-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 156865302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).