bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate

C20H22O8 — CID 174992498

IUPACbis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate
SMILESO=C(CCC(=O)OCCc1cccc(O)c1O)OCCc1cccc(O)c1O
InChIInChI=1S/C20H22O8/c21-15-5-1-3-13(19(15)25)9-11-27-17(23)7-8-18(24)28-12-10-14-4-2-6-16(22)20(14)26/h1-6,21-22,25-26H,7-12H2
InChIKeyIXSWWMIOUJXSDV-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.16
Rot. Bonds9

About bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate

bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate (PubChem CID 174992498) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate.

Molecular Properties

Compound Namebis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate
PubChem CID174992498
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Namebis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate
SMILESO=C(CCC(=O)OCCc1cccc(O)c1O)OCCc1cccc(O)c1O
InChIInChI=1S/C20H22O8/c21-15-5-1-3-13(19(15)25)9-11-27-17(23)7-8-18(24)28-12-10-14-4-2-6-16(22)20(14)26/h1-6,21-22,25-26H,7-12H2
InChIKeyIXSWWMIOUJXSDV-UHFFFAOYSA-N
XLogP2.16
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(3-butyl-2-hydroxyphenyl)propanoate
CID 22644112
propyl 3-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 22644094
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
sodium;azane;2-[2-(2-hydroxyphenyl)acetyl]oxyethyl 2-(2-hydroxyphenyl)acetate;iron(3+)
CID 23623782
2-phenylethenyl 3-(2,3-dihydroxyphenyl)propanoate
CID 174542886
4-O-[2-(2-fluorophenyl)ethyl] 1-O-hexadecyl butanedioate
CID 91711428
2-[3-(9H-fluoren-1-yl)propanoyloxy]ethyl 3-(9H-fluoren-1-yl)propanoate
CID 160987584
3-(2-decoxyethyl)benzene-1,2-diol
CID 154435142
2-(2-hydroxyphenyl)ethyl methyl carbonate
CID 102381478
ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate
CID 54294871
4-O-(2-chloroethyl) 1-O-(2-phenylethyl) butanedioate
CID 91703286

Frequently Asked Questions

What is the IUPAC name of bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate?
The IUPAC name of bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate (CID 174992498) is bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate.
What is the SMILES notation for bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate?
The canonical SMILES for bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate is O=C(CCC(=O)OCCc1cccc(O)c1O)OCCc1cccc(O)c1O.
What is the InChIKey of bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate?
The InChIKey is IXSWWMIOUJXSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c21-15-5-1-3-13(19(15)25)9-11-27-17(23)7-8-18(24)28-12-10-14-4-2-6-16(22)20(14)26/h1-6,21-22,25-26H,7-12H2.
What are the key properties of bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate?
bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate has a molecular weight of 390.39 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,3-dihydroxyphenyl)ethyl] butanedioate is sourced from PubChem (CID 174992498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).