2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C22H38O4 — CID 140796459

IUPAC2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCOCCO
InChIInChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h6-7,9-10,12-13,23H,2-5,8,11,14-21H2,1H3/b7-6-,10-9-,13-12-
InChIKeyJLBXITMUBUIVHM-QNEBEIHSSA-N
MW366.54 g/mol
LogP5.13
Rot. Bonds18

About 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 140796459) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
PubChem CID140796459
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCOCCO
InChIInChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h6-7,9-10,12-13,23H,2-5,8,11,14-21H2,1H3/b7-6-,10-9-,13-12-
InChIKeyJLBXITMUBUIVHM-QNEBEIHSSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
CID 22179243
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139594206
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139595493
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139595421
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139596714
2-[2-(2-hydroxyethoxy)ethoxy]ethyl icosanoate
CID 176892143
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hexadecanoate
CID 139595451
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid
CID 159397818
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 140796459) is 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
The InChIKey is JLBXITMUBUIVHM-QNEBEIHSSA-N. The full InChI is InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(24)26-21-20-25-19-18-23/h6-7,9-10,12-13,23H,2-5,8,11,14-21H2,1H3/b7-6-,10-9-,13-12-.
What are the key properties of 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?
2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 366.54 g/mol, XLogP of 5.13, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 140796459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).