2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate

C23H42O3 — CID 46831120

IUPAC2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CCC
InChIInChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)26-21-22(24)19-4-2/h8-9,11-12,22,24H,3-7,10,13-21H2,1-2H3/b9-8-,12-11-
InChIKeyNKFMDKGUVAMJFH-MURFETPASA-N
MW366.59 g/mol
LogP6.50
Rot. Bonds18

About 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate

2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 46831120) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID46831120
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CCC
InChIInChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)26-21-22(24)19-4-2/h8-9,11-12,22,24H,3-7,10,13-21H2,1-2H3/b9-8-,12-11-
InChIKeyNKFMDKGUVAMJFH-MURFETPASA-N
XLogP6.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.50
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

(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(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
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 46831420
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131801944
[(2S)-2-hydroxy-3-octanoyloxypropyl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
CID 157005197
[(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)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate (CID 46831120) is 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CCC.
What is the InChIKey of 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is NKFMDKGUVAMJFH-MURFETPASA-N. The full InChI is InChI=1S/C23H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)26-21-22(24)19-4-2/h8-9,11-12,22,24H,3-7,10,13-21H2,1-2H3/b9-8-,12-11-.
What are the key properties of 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate?
2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 366.59 g/mol, XLogP of 6.50, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypentyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 46831120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).