diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

C28H36O4 — CID 123615733

IUPACdiethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
SMILESCCOC(=O)C=CC(C)=CC=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OCC
InChIInChI=1S/C28H36O4/c1-7-31-27(29)22-21-25(5)16-11-9-10-15-23(3)17-12-13-18-24(4)19-14-20-26(6)28(30)32-8-2/h9-22H,7-8H2,1-6H3
InChIKeyOJFYXOAYBODZOS-UHFFFAOYSA-N
MW436.59 g/mol
LogP6.68
Rot. Bonds12

About diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate (PubChem CID 123615733) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate.

Molecular Properties

Compound Namediethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
PubChem CID123615733
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Namediethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
SMILESCCOC(=O)C=CC(C)=CC=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OCC
InChIInChI=1S/C28H36O4/c1-7-31-27(29)22-21-25(5)16-11-9-10-15-23(3)17-12-13-18-24(4)19-14-20-26(6)28(30)32-8-2/h9-22H,7-8H2,1-6H3
InChIKeyOJFYXOAYBODZOS-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.68
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
diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
CID 11717423
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
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
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
CID 11816044
[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
CID 88805250
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate?
The IUPAC name of diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate (CID 123615733) is diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate.
What is the SMILES notation for diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate?
The canonical SMILES for diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate is CCOC(=O)C=CC(C)=CC=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OCC.
What is the InChIKey of diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate?
The InChIKey is OJFYXOAYBODZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-7-31-27(29)22-21-25(5)16-11-9-10-15-23(3)17-12-13-18-24(4)19-14-20-26(6)28(30)32-8-2/h9-22H,7-8H2,1-6H3.
What are the key properties of diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate?
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate has a molecular weight of 436.59 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate is sourced from PubChem (CID 123615733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).