ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate

C13H22O6 — CID 85059036

IUPACethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate
SMILESC=CC(=O)CC(CC(=O)OCC)OCOCCOC
InChIInChI=1S/C13H22O6/c1-4-11(14)8-12(9-13(15)18-5-2)19-10-17-7-6-16-3/h4,12H,1,5-10H2,2-3H3
InChIKeyDBMCINASAOIZCF-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.09
Rot. Bonds12

About ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate

ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate (PubChem CID 85059036) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate
PubChem CID85059036
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nameethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate
SMILESC=CC(=O)CC(CC(=O)OCC)OCOCCOC
InChIInChI=1S/C13H22O6/c1-4-11(14)8-12(9-13(15)18-5-2)19-10-17-7-6-16-3/h4,12H,1,5-10H2,2-3H3
InChIKeyDBMCINASAOIZCF-UHFFFAOYSA-N
XLogP1.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate?
The IUPAC name of ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate (CID 85059036) is ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate.
What is the SMILES notation for ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate?
The canonical SMILES for ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate is C=CC(=O)CC(CC(=O)OCC)OCOCCOC.
What is the InChIKey of ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate?
The InChIKey is DBMCINASAOIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-11(14)8-12(9-13(15)18-5-2)19-10-17-7-6-16-3/h4,12H,1,5-10H2,2-3H3.
What are the key properties of ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate?
ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate has a molecular weight of 274.31 g/mol, XLogP of 1.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate is sourced from PubChem (CID 85059036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).