2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C26H47NO4 — CID 143847746

IUPAC2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOCCOCCN(C)C
InChIInChI=1S/C26H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)31-25-24-30-23-22-29-21-20-27(2)3/h5-6,8-9,11-12H,4,7,10,13-25H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyNSVNXAUVPDAFKZ-AGRJPVHOSA-N
MW437.67 g/mol
LogP5.71
Rot. Bonds22

About 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 143847746) has the molecular formula C26H47NO4 and a molecular weight of 437.67 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID143847746
Molecular FormulaC26H47NO4
Molecular Weight437.67 g/mol
Exact Mass437.35
IUPAC Name2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOCCOCCN(C)C
InChIInChI=1S/C26H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)31-25-24-30-23-22-29-21-20-27(2)3/h5-6,8-9,11-12H,4,7,10,13-25H2,1-3H3/b6-5-,9-8-,12-11-
InChIKeyNSVNXAUVPDAFKZ-AGRJPVHOSA-N
XLogP5.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
CID 164814215
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium
CID 45110448
2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
CID 54467416
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate
CID 176648446
3-[methyl-[2-[2-[2-[methyl-[3-[(10E,13E)-octadeca-10,13-dienoyl]oxypropyl]amino]ethoxy]ethoxy]ethyl]amino]propyl (9E,12E)-octadeca-9,12-dienoate
CID 169300237
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 143847746) is 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOCCOCCN(C)C.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is NSVNXAUVPDAFKZ-AGRJPVHOSA-N. The full InChI is InChI=1S/C26H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)31-25-24-30-23-22-29-21-20-27(2)3/h5-6,8-9,11-12H,4,7,10,13-25H2,1-3H3/b6-5-,9-8-,12-11-.
What are the key properties of 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 437.67 g/mol, XLogP of 5.71, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 143847746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).