ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate

C14H22O6 — CID 11266144

IUPACethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate
SMILESCCOC(=O)/C=C/C[C@@H](/C=C/C=O)OCOCCOC
InChIInChI=1S/C14H22O6/c1-3-19-14(16)8-4-6-13(7-5-9-15)20-12-18-11-10-17-2/h4-5,7-9,13H,3,6,10-12H2,1-2H3/b7-5+,8-4+/t13-/m0/s1
InChIKeyFURKLCBSVCNYSX-JSUGOYOUSA-N
MW286.32 g/mol
LogP1.26
Rot. Bonds12

About ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate

ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate (PubChem CID 11266144) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate
PubChem CID11266144
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate
SMILESCCOC(=O)/C=C/C[C@@H](/C=C/C=O)OCOCCOC
InChIInChI=1S/C14H22O6/c1-3-19-14(16)8-4-6-13(7-5-9-15)20-12-18-11-10-17-2/h4-5,7-9,13H,3,6,10-12H2,1-2H3/b7-5+,8-4+/t13-/m0/s1
InChIKeyFURKLCBSVCNYSX-JSUGOYOUSA-N
XLogP1.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

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CID 11159449

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate?
The IUPAC name of ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate (CID 11266144) is ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate.
What is the SMILES notation for ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate?
The canonical SMILES for ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate is CCOC(=O)/C=C/C[C@@H](/C=C/C=O)OCOCCOC.
What is the InChIKey of ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate?
The InChIKey is FURKLCBSVCNYSX-JSUGOYOUSA-N. The full InChI is InChI=1S/C14H22O6/c1-3-19-14(16)8-4-6-13(7-5-9-15)20-12-18-11-10-17-2/h4-5,7-9,13H,3,6,10-12H2,1-2H3/b7-5+,8-4+/t13-/m0/s1.
What are the key properties of ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate?
ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate has a molecular weight of 286.32 g/mol, XLogP of 1.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S,6E)-5-(2-methoxyethoxymethoxy)-8-oxoocta-2,6-dienoate is sourced from PubChem (CID 11266144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).