ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C24H36O2 — CID 53249755

IUPACethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C/C/C=C/C/C=C\C/C=C/C/C=C/C/C=C\CCC(=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/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5+,9-8+,12-11-,15-14+,18-17+,21-20-
InChIKeyITNKVODZACVXDS-VZTOMVPOSA-N
MW356.55 g/mol
LogP7.03
Rot. Bonds15

About ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 53249755) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Nameethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID53249755
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Nameethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C/C/C=C/C/C=C\C/C=C/C/C=C/C/C=C\CCC(=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/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5+,9-8+,12-11-,15-14+,18-17+,21-20-
InChIKeyITNKVODZACVXDS-VZTOMVPOSA-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
CID 91333879
prop-2-enyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 87748807
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
(2-aminoacetyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 163810867
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
aminomethyl (Z)-hept-4-enoate
CID 163532586
ethyl tetradeca-4,8,12-trienoate
CID 141176666
2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
CID 54467416

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 53249755) is ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C\C/C=C/C/C=C/C/C=C\CCC(=O)OCC.
What is the InChIKey of ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is ITNKVODZACVXDS-VZTOMVPOSA-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/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5+,9-8+,12-11-,15-14+,18-17+,21-20-.
What are the key properties of ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-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 (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 53249755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).