2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C20H34O3 — CID 87552666

IUPAC2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCO
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h3-4,6-7,9-10,21H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
InChIKeyZIBIWQIKVLYOJG-PDBXOOCHSA-N
MW322.49 g/mol
LogP5.11
Rot. Bonds15

About 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 87552666) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID87552666
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCO
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h3-4,6-7,9-10,21H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
InChIKeyZIBIWQIKVLYOJG-PDBXOOCHSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(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
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
ethene;2-hydroxyethyl (Z)-octadec-9-enoate
CID 173424780
2-propan-2-yloxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552870
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 87552666) is 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is ZIBIWQIKVLYOJG-PDBXOOCHSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h3-4,6-7,9-10,21H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-.
What are the key properties of 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 322.49 g/mol, XLogP of 5.11, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 87552666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).