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

C26H46O3 — CID 46831420

IUPAC2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CCCCCC
InChIInChI=1S/C26H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)29-24-25(27)22-20-8-6-4-2/h5,7,10-11,13-14,25,27H,3-4,6,8-9,12,15-24H2,1-2H3/b7-5-,11-10-,14-13-
InChIKeyCGNXUYGEXJMXDY-LNCSVHMCSA-N
MW406.65 g/mol
LogP7.45
Rot. Bonds20

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

2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 46831420) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID46831420
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CCCCCC
InChIInChI=1S/C26H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)29-24-25(27)22-20-8-6-4-2/h5,7,10-11,13-14,25,27H,3-4,6,8-9,12,15-24H2,1-2H3/b7-5-,11-10-,14-13-
InChIKeyCGNXUYGEXJMXDY-LNCSVHMCSA-N
XLogP7.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.45
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

[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate
CID 131801797
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131801731
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
CID 131801795
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801977
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131801992
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801966
[(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131801861
[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 131802005
2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate
CID 46831120
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 46831420) is 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CCCCCC.
What is the InChIKey of 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is CGNXUYGEXJMXDY-LNCSVHMCSA-N. The full InChI is InChI=1S/C26H46O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)29-24-25(27)22-20-8-6-4-2/h5,7,10-11,13-14,25,27H,3-4,6,8-9,12,15-24H2,1-2H3/b7-5-,11-10-,14-13-.
What are the key properties of 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 406.65 g/mol, XLogP of 7.45, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 46831420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).