diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate

C20H24O5 — CID 141346791

IUPACdiethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(C)cc(C)c-2c(C(=O)OCC)c1OCC
InChIInChI=1S/C20H24O5/c1-6-23-18-16(19(21)24-7-2)14-10-9-12(4)11-13(5)15(14)17(18)20(22)25-8-3/h9-11H,6-8H2,1-5H3
InChIKeyPXALRKXMCSDHIE-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.16
Rot. Bonds6

About diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate

diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate (PubChem CID 141346791) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate
PubChem CID141346791
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namediethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(C)cc(C)c-2c(C(=O)OCC)c1OCC
InChIInChI=1S/C20H24O5/c1-6-23-18-16(19(21)24-7-2)14-10-9-12(4)11-13(5)15(14)17(18)20(22)25-8-3/h9-11H,6-8H2,1-5H3
InChIKeyPXALRKXMCSDHIE-UHFFFAOYSA-N
XLogP4.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate (CID 141346791) is diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(C)cc(C)c-2c(C(=O)OCC)c1OCC.
What is the InChIKey of diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate?
The InChIKey is PXALRKXMCSDHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-23-18-16(19(21)24-7-2)14-10-9-12(4)11-13(5)15(14)17(18)20(22)25-8-3/h9-11H,6-8H2,1-5H3.
What are the key properties of diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate?
diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate is sourced from PubChem (CID 141346791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).