diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate

C20H26O6 — CID 102276324

IUPACdiethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate
SMILESCCOC(=O)/C=C1/C=C2CC(C(=O)OCC)(C(=O)OCC)CC2=CCC1
InChIInChI=1S/C20H26O6/c1-4-24-17(21)11-14-8-7-9-15-12-20(13-16(15)10-14,18(22)25-5-2)19(23)26-6-3/h9-11H,4-8,12-13H2,1-3H3/b14-11+
InChIKeyRZDTUIMCSVTPKT-SDNWHVSQSA-N
MW362.42 g/mol
LogP3.03
Rot. Bonds6

About diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate

diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate (PubChem CID 102276324) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate
PubChem CID102276324
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namediethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate
SMILESCCOC(=O)/C=C1/C=C2CC(C(=O)OCC)(C(=O)OCC)CC2=CCC1
InChIInChI=1S/C20H26O6/c1-4-24-17(21)11-14-8-7-9-15-12-20(13-16(15)10-14,18(22)25-5-2)19(23)26-6-3/h9-11H,4-8,12-13H2,1-3H3/b14-11+
InChIKeyRZDTUIMCSVTPKT-SDNWHVSQSA-N
XLogP3.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate?
The IUPAC name of diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate (CID 102276324) is diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate?
The canonical SMILES for diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate is CCOC(=O)/C=C1/C=C2CC(C(=O)OCC)(C(=O)OCC)CC2=CCC1.
What is the InChIKey of diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate?
The InChIKey is RZDTUIMCSVTPKT-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-24-17(21)11-14-8-7-9-15-12-20(13-16(15)10-14,18(22)25-5-2)19(23)26-6-3/h9-11H,4-8,12-13H2,1-3H3/b14-11+.
What are the key properties of diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate?
diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate has a molecular weight of 362.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (7E)-7-(2-ethoxy-2-oxoethylidene)-1,3,5,6-tetrahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 102276324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).