diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate

C12H16O6 — CID 54679331

IUPACdiethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)CC(C(=O)OCC)=C(O)C1
InChIInChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h13-14H,3-6H2,1-2H3
InChIKeyNSWNRIHCLWQMCD-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.53
Rot. Bonds4

About diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate

diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 54679331) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID54679331
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namediethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)CC(C(=O)OCC)=C(O)C1
InChIInChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h13-14H,3-6H2,1-2H3
InChIKeyNSWNRIHCLWQMCD-UHFFFAOYSA-N
XLogP1.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate (CID 54679331) is diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate is CCOC(=O)C1=C(O)CC(C(=O)OCC)=C(O)C1.
What is the InChIKey of diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is NSWNRIHCLWQMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h13-14H,3-6H2,1-2H3.
What are the key properties of diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate?
diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dihydroxycyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 54679331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).