6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C24H40O3 — CID 11257396

IUPAC6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCC=O
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(26)27-23(2)20-18-19-22-25/h4-5,7-8,10-11,22-23H,3,6,9,12-21H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyQMLWOZCZBYARQP-YSTUJMKBSA-N
MW376.58 g/mol
LogP6.88
Rot. Bonds18

About 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 11257396) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID11257396
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCC=O
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(26)27-23(2)20-18-19-22-25/h4-5,7-8,10-11,22-23H,3,6,9,12-21H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyQMLWOZCZBYARQP-YSTUJMKBSA-N
XLogP6.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypentadecanoic acid
CID 134748574
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
1-chloroethyl octadeca-9,12,15-trienoate
CID 54254248
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11411342
[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate
CID 134388270
[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
CID 165282335
[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
CID 165263667
[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
CID 165229194
[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
CID 165318666
[2-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
CID 165282653
[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (18Z,21Z,24Z,27Z)-triaconta-18,21,24,27-tetraenoate
CID 165192159

Frequently Asked Questions

What is the IUPAC name of 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 11257396) is 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(C)CCCC=O.
What is the InChIKey of 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is QMLWOZCZBYARQP-YSTUJMKBSA-N. The full InChI is InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(26)27-23(2)20-18-19-22-25/h4-5,7-8,10-11,22-23H,3,6,9,12-21H2,1-2H3/b5-4-,8-7-,11-10-.
What are the key properties of 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 376.58 g/mol, XLogP of 6.88, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 11257396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).