ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate

C23H36O2 — CID 74223057

IUPACethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCC
InChIInChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h13-22H,3-12H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+
InChIKeyFEDXWGXJVSAPGM-HTXRNKDDSA-N
MW344.54 g/mol
LogP6.86
Rot. Bonds15

About ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate

ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate (PubChem CID 74223057) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
PubChem CID74223057
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Nameethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCC
InChIInChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h13-22H,3-12H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+
InChIKeyFEDXWGXJVSAPGM-HTXRNKDDSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.86
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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Related Compounds

ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate
CID 23252965
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
propyl octadeca-2,4-dienoate
CID 87964592
propyl dodeca-2,4-dienoate
CID 91204454
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-octadec-2-enoate
CID 10913939
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
icosa-2,4-dieneperoxoic acid
CID 174983513
methyl (4Z)-undeca-2,4-dienoate
CID 172824918

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate (CID 74223057) is ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate is CCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate?
The InChIKey is FEDXWGXJVSAPGM-HTXRNKDDSA-N. The full InChI is InChI=1S/C23H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h13-22H,3-12H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+.
What are the key properties of ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate?
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate has a molecular weight of 344.54 g/mol, XLogP of 6.86, 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)-henicosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 74223057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).