ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate

C19H30O7 — CID 59180466

IUPACethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(OCC(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C19H30O7/c1-4-7-8-9-10-11-12-14-16(18(21)24-6-3)17(19(22)26-14)25-13-15(20)23-5-2/h14H,4-13H2,1-3H3
InChIKeyNXSJJIUSDWWQMC-UHFFFAOYSA-N
MW370.44 g/mol
LogP3.06
Rot. Bonds13

About ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate

ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate (PubChem CID 59180466) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate
PubChem CID59180466
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(OCC(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C19H30O7/c1-4-7-8-9-10-11-12-14-16(18(21)24-6-3)17(19(22)26-14)25-13-15(20)23-5-2/h14H,4-13H2,1-3H3
InChIKeyNXSJJIUSDWWQMC-UHFFFAOYSA-N
XLogP3.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Diacetyldihydroterrein
CID 11746725
Methyl 4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylate
CID 12189233
Dimethyl 13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate
CID 13449906
Unii-9lbv3F07AZ
CID 15801292
ethyl 2-butyl-4-hydroxy-5-oxo-2H-furan-3-carboxylate
CID 54684867
Dimethyl 14-oxatricyclo[9.2.1.02,10]tetradeca-2(10),12-diene-12,13-dicarboxylate
CID 13660113
diethyl (1R,10S)-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene-11,12-dicarboxylate
CID 134887561
sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate
CID 90661191
sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate
CID 90661320
6-Decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione
CID 45359357
methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate
CID 10561210
2,4-Didodecyl-5-oxo-2,5-dihydrofuran-3-yl acetate
CID 12365250

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate (CID 59180466) is ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate is CCCCCCCCC1OC(=O)C(OCC(=O)OCC)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate?
The InChIKey is NXSJJIUSDWWQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-4-7-8-9-10-11-12-14-16(18(21)24-6-3)17(19(22)26-14)25-13-15(20)23-5-2/h14H,4-13H2,1-3H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate has a molecular weight of 370.44 g/mol, XLogP of 3.06, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate is sourced from PubChem (CID 59180466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).