diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate

C15H22O5 — CID 101473990

IUPACdiethyl (2E,9E)-6-oxoundeca-2,9-dienedioate
SMILESCCOC(=O)/C=C/CCC(=O)CC/C=C/C(=O)OCC
InChIInChI=1S/C15H22O5/c1-3-19-14(17)11-7-5-9-13(16)10-6-8-12-15(18)20-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7+,12-8+
InChIKeyFJGSSSUGTUZYNP-MKICQXMISA-N
MW282.34 g/mol
LogP2.35
Rot. Bonds10

About diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate

diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate (PubChem CID 101473990) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate.

Molecular Properties

Compound Namediethyl (2E,9E)-6-oxoundeca-2,9-dienedioate
PubChem CID101473990
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namediethyl (2E,9E)-6-oxoundeca-2,9-dienedioate
SMILESCCOC(=O)/C=C/CCC(=O)CC/C=C/C(=O)OCC
InChIInChI=1S/C15H22O5/c1-3-19-14(17)11-7-5-9-13(16)10-6-8-12-15(18)20-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7+,12-8+
InChIKeyFJGSSSUGTUZYNP-MKICQXMISA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate?
The IUPAC name of diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate (CID 101473990) is diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate.
What is the SMILES notation for diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate?
The canonical SMILES for diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate is CCOC(=O)/C=C/CCC(=O)CC/C=C/C(=O)OCC.
What is the InChIKey of diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate?
The InChIKey is FJGSSSUGTUZYNP-MKICQXMISA-N. The full InChI is InChI=1S/C15H22O5/c1-3-19-14(17)11-7-5-9-13(16)10-6-8-12-15(18)20-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7+,12-8+.
What are the key properties of diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate?
diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate has a molecular weight of 282.34 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,9E)-6-oxoundeca-2,9-dienedioate is sourced from PubChem (CID 101473990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).