ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate

C23H38O2 — CID 25010496

IUPACethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC/C=C(\C)C(=O)OCC
InChIInChI=1S/C23H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)23(24)25-5-2/h6-7,9-10,12-13,21H,4-5,8,11,14-20H2,1-3H3/b7-6-,10-9-,13-12-,22-21+
InChIKeyFDDUAWPZNVGAAB-WAWBRSHMSA-N
MW346.56 g/mol
LogP7.09
Rot. Bonds15

About ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate

ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate (PubChem CID 25010496) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate
PubChem CID25010496
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Nameethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC/C=C(\C)C(=O)OCC
InChIInChI=1S/C23H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)23(24)25-5-2/h6-7,9-10,12-13,21H,4-5,8,11,14-20H2,1-3H3/b7-6-,10-9-,13-12-,22-21+
InChIKeyFDDUAWPZNVGAAB-WAWBRSHMSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.09
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'}

Analyze ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate with MolForge

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Related Compounds

ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
ethyl (2E,7E)-2-methyldeca-2,7,9-trienoate
CID 10035972
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
[(E)-oct-5-enyl] (E)-2-methylbut-2-enoate
CID 102116652
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate?
The IUPAC name of ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate (CID 25010496) is ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate.
What is the SMILES notation for ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate?
The canonical SMILES for ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\CCCCCCC/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate?
The InChIKey is FDDUAWPZNVGAAB-WAWBRSHMSA-N. The full InChI is InChI=1S/C23H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(3)23(24)25-5-2/h6-7,9-10,12-13,21H,4-5,8,11,14-20H2,1-3H3/b7-6-,10-9-,13-12-,22-21+.
What are the key properties of ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate?
ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate has a molecular weight of 346.56 g/mol, XLogP of 7.09, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,11Z,14Z,17Z)-2-methylicosa-2,11,14,17-tetraenoate is sourced from PubChem (CID 25010496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).