1-ethoxypropyl icosa-5,8,11,14-tetraenoate

C25H42O3 — CID 173105653

IUPAC1-ethoxypropyl icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CC)OCC
InChIInChI=1S/C25H42O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)28-25(5-2)27-6-3/h10-11,13-14,16-17,19-20,25H,4-9,12,15,18,21-23H2,1-3H3
InChIKeyJDOVNEJTQOXTEC-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.45
Rot. Bonds18

About 1-ethoxypropyl icosa-5,8,11,14-tetraenoate

1-ethoxypropyl icosa-5,8,11,14-tetraenoate (PubChem CID 173105653) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 1-ethoxypropyl icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name1-ethoxypropyl icosa-5,8,11,14-tetraenoate
PubChem CID173105653
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name1-ethoxypropyl icosa-5,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CC)OCC
InChIInChI=1S/C25H42O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)28-25(5-2)27-6-3/h10-11,13-14,16-17,19-20,25H,4-9,12,15,18,21-23H2,1-3H3
InChIKeyJDOVNEJTQOXTEC-UHFFFAOYSA-N
XLogP7.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553530
1-methoxyethyl icosa-5,8,11,14-tetraenoate
CID 173105709
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
[(5Z,8Z,29Z,32Z)-heptatriaconta-5,8,29,32-tetraen-19-yl] 4-(4,4-diethoxybutylamino)butanoate
CID 166470332
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
1-propan-2-yloxypropyl (Z)-octadec-9-enoate
CID 87553382
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044
2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 132975518
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropyl icosa-5,8,11,14-tetraenoate?
The IUPAC name of 1-ethoxypropyl icosa-5,8,11,14-tetraenoate (CID 173105653) is 1-ethoxypropyl icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for 1-ethoxypropyl icosa-5,8,11,14-tetraenoate?
The canonical SMILES for 1-ethoxypropyl icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CC)OCC.
What is the InChIKey of 1-ethoxypropyl icosa-5,8,11,14-tetraenoate?
The InChIKey is JDOVNEJTQOXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)28-25(5-2)27-6-3/h10-11,13-14,16-17,19-20,25H,4-9,12,15,18,21-23H2,1-3H3.
What are the key properties of 1-ethoxypropyl icosa-5,8,11,14-tetraenoate?
1-ethoxypropyl icosa-5,8,11,14-tetraenoate has a molecular weight of 390.61 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropyl icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 173105653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).