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

C24H36O2 — CID 6440152

IUPACethyl (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)OCC
InChIInChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+
InChIKeyTYLNXKAVUJJPMU-DNKOKRCQSA-N
MW356.55 g/mol
LogP7.03
Rot. Bonds15

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

ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 6440152) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
PubChem CID6440152
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Nameethyl (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)OCC
InChIInChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+
InChIKeyTYLNXKAVUJJPMU-DNKOKRCQSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (CID 6440152) is ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for 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)OCC.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is TYLNXKAVUJJPMU-DNKOKRCQSA-N. The full InChI is InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+.
What are the key properties of ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 356.55 g/mol, XLogP of 7.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 6440152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).