diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate

C12H18O5 — CID 134096398

IUPACdiethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)CCC(C(=O)OCC)C1
InChIInChI=1S/C12H18O5/c1-3-16-11(14)8-5-6-10(13)9(7-8)12(15)17-4-2/h8,13H,3-7H2,1-2H3
InChIKeyUAEQSOMOFJGONJ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.72
Rot. Bonds4

About diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate

diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate (PubChem CID 134096398) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate
PubChem CID134096398
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)CCC(C(=O)OCC)C1
InChIInChI=1S/C12H18O5/c1-3-16-11(14)8-5-6-10(13)9(7-8)12(15)17-4-2/h8,13H,3-7H2,1-2H3
InChIKeyUAEQSOMOFJGONJ-UHFFFAOYSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate (CID 134096398) is diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate is CCOC(=O)C1=C(O)CCC(C(=O)OCC)C1.
What is the InChIKey of diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is UAEQSOMOFJGONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-16-11(14)8-5-6-10(13)9(7-8)12(15)17-4-2/h8,13H,3-7H2,1-2H3.
What are the key properties of diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate?
diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxycyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 134096398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).