ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate

C22H32O2 — CID 25010677

IUPACethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)OCC
InChIInChI=1S/C22H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,18-21H,3-4,7,10,13,16-17H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+,21-20+
InChIKeyKQIMOUVIWYYVDO-KZBZZFBNSA-N
MW328.50 g/mol
LogP6.25
Rot. Bonds13

About ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate

ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate (PubChem CID 25010677) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate.

Molecular Properties

Compound Nameethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
PubChem CID25010677
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Nameethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)OCC
InChIInChI=1S/C22H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,18-21H,3-4,7,10,13,16-17H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+,21-20+
InChIKeyKQIMOUVIWYYVDO-KZBZZFBNSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl hepta-2,4-dienoate
CID 54483010
ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate
CID 23252965
methyl pentadeca-2,4,9,12-tetraenoate
CID 71418279
(10Z,13Z,16Z,19Z)-docosa-2,4,6,10,13,16,19-heptaenoic acid
CID 87987509
docosa-2,4,7,9,13,16,19-heptaenoic acid
CID 173077864
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
[(E)-hex-3-enyl] (2Z,4Z)-deca-2,4-dienoate
CID 20833816
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate?
The IUPAC name of ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate (CID 25010677) is ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate.
What is the SMILES notation for ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate?
The canonical SMILES for ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate?
The InChIKey is KQIMOUVIWYYVDO-KZBZZFBNSA-N. The full InChI is InChI=1S/C22H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,18-21H,3-4,7,10,13,16-17H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,19-18+,21-20+.
What are the key properties of ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate?
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate has a molecular weight of 328.50 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate is sourced from PubChem (CID 25010677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).