diethyl 6-methoxyazulene-1,3-dicarboxylate

C17H18O5 — CID 101063451

IUPACdiethyl 6-methoxyazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2ccc(OC)ccc1-2
InChIInChI=1S/C17H18O5/c1-4-21-16(18)14-10-15(17(19)22-5-2)13-9-7-11(20-3)6-8-12(13)14/h6-10H,4-5H2,1-3H3
InChIKeyGNXTUSKZTBJGTN-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.15
Rot. Bonds5

About diethyl 6-methoxyazulene-1,3-dicarboxylate

diethyl 6-methoxyazulene-1,3-dicarboxylate (PubChem CID 101063451) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is diethyl 6-methoxyazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methoxyazulene-1,3-dicarboxylate
PubChem CID101063451
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namediethyl 6-methoxyazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2ccc(OC)ccc1-2
InChIInChI=1S/C17H18O5/c1-4-21-16(18)14-10-15(17(19)22-5-2)13-9-7-11(20-3)6-8-12(13)14/h6-10H,4-5H2,1-3H3
InChIKeyGNXTUSKZTBJGTN-UHFFFAOYSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-methoxyazulene-1,3-dicarboxylate?
The IUPAC name of diethyl 6-methoxyazulene-1,3-dicarboxylate (CID 101063451) is diethyl 6-methoxyazulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 6-methoxyazulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 6-methoxyazulene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)c2ccc(OC)ccc1-2.
What is the InChIKey of diethyl 6-methoxyazulene-1,3-dicarboxylate?
The InChIKey is GNXTUSKZTBJGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-4-21-16(18)14-10-15(17(19)22-5-2)13-9-7-11(20-3)6-8-12(13)14/h6-10H,4-5H2,1-3H3.
What are the key properties of diethyl 6-methoxyazulene-1,3-dicarboxylate?
diethyl 6-methoxyazulene-1,3-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methoxyazulene-1,3-dicarboxylate is sourced from PubChem (CID 101063451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).