diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate

C20H30O5 — CID 134941337

IUPACdiethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate
SMILESCCCCCCC1CC(C(=O)OCC)=C2COCC2=C1C(=O)OCC
InChIInChI=1S/C20H30O5/c1-4-7-8-9-10-14-11-15(19(21)24-5-2)16-12-23-13-17(16)18(14)20(22)25-6-3/h14H,4-13H2,1-3H3
InChIKeyBITGJEGNAKCZFO-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.73
Rot. Bonds9

About diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate

diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate (PubChem CID 134941337) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate
PubChem CID134941337
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namediethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate
SMILESCCCCCCC1CC(C(=O)OCC)=C2COCC2=C1C(=O)OCC
InChIInChI=1S/C20H30O5/c1-4-7-8-9-10-14-11-15(19(21)24-5-2)16-12-23-13-17(16)18(14)20(22)25-6-3/h14H,4-13H2,1-3H3
InChIKeyBITGJEGNAKCZFO-UHFFFAOYSA-N
XLogP3.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.73
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

Sedanolide
CID 5018391
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Neocnidilide
CID 3083857
Dehydronepetalactone
CID 528332
(4S,10R)-10-Ethyl-5,9,10,11-tetrahydro-4-propyl-1H-cyclonona(1,2-c:5,6-c')difuran-1,3,6,8(4H)-tetrone
CID 164723
Sedanolide, (3S,3aS)-
CID 12315453
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one
CID 111213
10-Ethyl-2-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
CID 4545207
[(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate
CID 164613149
(3aE,6E,10R,10aR)-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-1,5,8,9,10,10a-hexahydrocyclonona[c]furan-3-one
CID 10402679
[(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 14314487

Frequently Asked Questions

What is the IUPAC name of diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate?
The IUPAC name of diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate (CID 134941337) is diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate.
What is the SMILES notation for diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate?
The canonical SMILES for diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate is CCCCCCC1CC(C(=O)OCC)=C2COCC2=C1C(=O)OCC.
What is the InChIKey of diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate?
The InChIKey is BITGJEGNAKCZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-4-7-8-9-10-14-11-15(19(21)24-5-2)16-12-23-13-17(16)18(14)20(22)25-6-3/h14H,4-13H2,1-3H3.
What are the key properties of diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate?
diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate has a molecular weight of 350.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-hexyl-1,3,5,6-tetrahydro-2-benzofuran-4,7-dicarboxylate is sourced from PubChem (CID 134941337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).