diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

C28H36O4 — CID 6436354

IUPACdiethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
SMILESCCOC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OCC
InChIInChI=1S/C28H36O4/c1-7-31-27(29)21-19-25(5)17-11-15-23(3)13-9-10-14-24(4)16-12-18-26(6)20-22-28(30)32-8-2/h9-22H,7-8H2,1-6H3/b10-9+,15-11+,16-12+,21-19+,22-20+,23-13+,24-14+,25-17+,26-18+
InChIKeyMOZKVDJSWNDVRW-WRKLCVEESA-N
MW436.59 g/mol
LogP6.68
Rot. Bonds12

About diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate (PubChem CID 6436354) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate.

Molecular Properties

Compound Namediethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
PubChem CID6436354
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Namediethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
SMILESCCOC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OCC
InChIInChI=1S/C28H36O4/c1-7-31-27(29)21-19-25(5)17-11-15-23(3)13-9-10-14-24(4)16-12-18-26(6)20-22-28(30)32-8-2/h9-22H,7-8H2,1-6H3/b10-9+,15-11+,16-12+,21-19+,22-20+,23-13+,24-14+,25-17+,26-18+
InChIKeyMOZKVDJSWNDVRW-WRKLCVEESA-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'}

Analyze diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate?
The IUPAC name of diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate (CID 6436354) is diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate.
What is the SMILES notation for diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate?
The canonical SMILES for diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate is CCOC(=O)/C=C/C(C)=C/C=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,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate?
The InChIKey is MOZKVDJSWNDVRW-WRKLCVEESA-N. The full InChI is InChI=1S/C28H36O4/c1-7-31-27(29)21-19-25(5)17-11-15-23(3)13-9-10-14-24(4)16-12-18-26(6)20-22-28(30)32-8-2/h9-22H,7-8H2,1-6H3/b10-9+,15-11+,16-12+,21-19+,22-20+,23-13+,24-14+,25-17+,26-18+.
What are the key properties of diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate?
diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-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 (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate is sourced from PubChem (CID 6436354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).