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

C19H31F3O5 — CID 156865300

IUPACethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCCCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)(F)F)O1
InChIInChI=1S/C19H31F3O5/c1-4-7-8-9-10-11-12-26-15-13-14(24-5-2)16(18(23)25-6-3)17(27-15)19(20,21)22/h14-15H,4-13H2,1-3H3
InChIKeyKVHOXHBLAMTDLX-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.89
Rot. Bonds12

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

ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 156865300) has the molecular formula C19H31F3O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID156865300
Molecular FormulaC19H31F3O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Nameethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCCCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)(F)F)O1
InChIInChI=1S/C19H31F3O5/c1-4-7-8-9-10-11-12-26-15-13-14(24-5-2)16(18(23)25-6-3)17(27-15)19(20,21)22/h14-15H,4-13H2,1-3H3
InChIKeyKVHOXHBLAMTDLX-UHFFFAOYSA-N
XLogP4.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.89
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

(4R)-4-nonoxyoxetan-2-one
CID 175477617
[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
CID 102214811
ethyl 2,2-difluoro-2-heptoxyacetate
CID 66452205
6-hexoxy-2-(trifluoromethyl)oxan-3-ol
CID 19389373
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
2-decoxy-6-methyloxane
CID 160930984
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
1-ethoxy-4-hexoxycyclohexane
CID 147022477
[(2R,3R,4R,6S)-3,4-diacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 100922214
tricosyl 2,2,2-trifluoroacetate
CID 14574257
dihexyl 2,2-difluoropropanedioate
CID 154336764

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 156865300) is ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is CCCCCCCCOC1CC(OCC)C(C(=O)OCC)=C(C(F)(F)F)O1.
What is the InChIKey of ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is KVHOXHBLAMTDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O5/c1-4-7-8-9-10-11-12-26-15-13-14(24-5-2)16(18(23)25-6-3)17(27-15)19(20,21)22/h14-15H,4-13H2,1-3H3.
What are the key properties of ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2-octoxy-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 156865300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).