diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate

C16H22O6 — CID 176550892

IUPACdiethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1c(O)c(CC)c(C(=O)OCC)c(O)c1CC
InChIInChI=1S/C16H22O6/c1-5-9-11(15(19)21-7-3)14(18)10(6-2)12(13(9)17)16(20)22-8-4/h17-18H,5-8H2,1-4H3
InChIKeyAJWQWAHCHQOMNE-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.58
Rot. Bonds6

About diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate

diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate (PubChem CID 176550892) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
PubChem CID176550892
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namediethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1c(O)c(CC)c(C(=O)OCC)c(O)c1CC
InChIInChI=1S/C16H22O6/c1-5-9-11(15(19)21-7-3)14(18)10(6-2)12(13(9)17)16(20)22-8-4/h17-18H,5-8H2,1-4H3
InChIKeyAJWQWAHCHQOMNE-UHFFFAOYSA-N
XLogP2.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate
CID 15720288
ethyl 5-ethyl-4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate;molecular hydrogen
CID 144616781
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 5-ethyl-2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 135431328
ethyl 5-ethyl-3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786852
ethyl 4,6-diethyl-2-hydroxy-3-prop-2-enylbenzoate
CID 86089524
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 3-butyl-5-(2-chloroethyl)-2-hydroxy-4,6-dimethylbenzoate
CID 11162762
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 4-amino-2,3,5,6-tetramethylbenzoate
CID 154639052
2,5-dichloro-3-ethoxycarbonyl-4-ethyl-6-methoxybenzoic acid
CID 154490646

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate (CID 176550892) is diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate is CCOC(=O)c1c(O)c(CC)c(C(=O)OCC)c(O)c1CC.
What is the InChIKey of diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate?
The InChIKey is AJWQWAHCHQOMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-5-9-11(15(19)21-7-3)14(18)10(6-2)12(13(9)17)16(20)22-8-4/h17-18H,5-8H2,1-4H3.
What are the key properties of diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate?
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 176550892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).