2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

C26H41NO2 — CID 22123402

IUPAC2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25-24-27(2)3/h12-23H,4-11,24-25H2,1-3H3/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+
InChIKeyVGDTXXLHGQQQLD-DNKOKRCQSA-N
MW399.62 g/mol
LogP6.57
Rot. Bonds17

About 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 22123402) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
PubChem CID22123402
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25-24-27(2)3/h12-23H,4-11,24-25H2,1-3H3/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+
InChIKeyVGDTXXLHGQQQLD-DNKOKRCQSA-N
XLogP6.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (CID 22123402) is 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is VGDTXXLHGQQQLD-DNKOKRCQSA-N. The full InChI is InChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25-24-27(2)3/h12-23H,4-11,24-25H2,1-3H3/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+.
What are the key properties of 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 399.62 g/mol, XLogP of 6.57, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 22123402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).