1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate

C11H16O5 — CID 11995612

IUPAC1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate
SMILESCCOC(=O)/C=C/CCCC(=O)C(=O)OC
InChIInChI=1S/C11H16O5/c1-3-16-10(13)8-6-4-5-7-9(12)11(14)15-2/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyUCDDCHUFIYIJHN-SOFGYWHQSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds7

About 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate

1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate (PubChem CID 11995612) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate
PubChem CID11995612
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate
SMILESCCOC(=O)/C=C/CCCC(=O)C(=O)OC
InChIInChI=1S/C11H16O5/c1-3-16-10(13)8-6-4-5-7-9(12)11(14)15-2/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyUCDDCHUFIYIJHN-SOFGYWHQSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate?
The IUPAC name of 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate (CID 11995612) is 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate.
What is the SMILES notation for 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate?
The canonical SMILES for 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate is CCOC(=O)/C=C/CCCC(=O)C(=O)OC.
What is the InChIKey of 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate?
The InChIKey is UCDDCHUFIYIJHN-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-16-10(13)8-6-4-5-7-9(12)11(14)15-2/h6,8H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate?
1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 8-O-methyl (E)-7-oxooct-2-enedioate is sourced from PubChem (CID 11995612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).