diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate

C22H30O4 — CID 11717423

IUPACdiethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C22H30O4/c1-7-25-21(23)19(5)15-11-14-17(3)12-9-10-13-18(4)16-20(6)22(24)26-8-2/h9-16H,7-8H2,1-6H3/b10-9+,14-11+,17-12+,18-13+,19-15+,20-16+
InChIKeyMDOZVRAIXNFIQJ-AEBTUUNHSA-N
MW358.48 g/mol
LogP5.01
Rot. Bonds9

About diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate

diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate (PubChem CID 11717423) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate.

Molecular Properties

Compound Namediethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
PubChem CID11717423
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namediethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C22H30O4/c1-7-25-21(23)19(5)15-11-14-17(3)12-9-10-13-18(4)16-20(6)22(24)26-8-2/h9-16H,7-8H2,1-6H3/b10-9+,14-11+,17-12+,18-13+,19-15+,20-16+
InChIKeyMDOZVRAIXNFIQJ-AEBTUUNHSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 123615733
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
carbon dioxide;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate
CID 158426875
ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11-trimethyl-15-(4-methyl-1,3-dioxetan-2-yl)hexadeca-2,4,6,8,10,12,14-heptaenoate
CID 87414768
(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid
CID 11588258
[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
CID 88805250
ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate
CID 73228770
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium
CID 22129223

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate?
The IUPAC name of diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate (CID 11717423) is diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate.
What is the SMILES notation for diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate?
The canonical SMILES for diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate is CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate?
The InChIKey is MDOZVRAIXNFIQJ-AEBTUUNHSA-N. The full InChI is InChI=1S/C22H30O4/c1-7-25-21(23)19(5)15-11-14-17(3)12-9-10-13-18(4)16-20(6)22(24)26-8-2/h9-16H,7-8H2,1-6H3/b10-9+,14-11+,17-12+,18-13+,19-15+,20-16+.
What are the key properties of diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate?
diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate has a molecular weight of 358.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate is sourced from PubChem (CID 11717423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).