(13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid

C28H50O4 — CID 138118372

IUPAC(13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCC(CCCCCCCC(=O)O)OC(=O)CCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-13-15-19-22-26(32-28(31)25-18-6-4-2)23-20-16-14-17-21-24-27(29)30/h9-10,12-13,26H,3-8,11,14-25H2,1-2H3,(H,29,30)/b10-9-,13-12-
InChIKeyAIBLJNOBKWQTOP-UTJQPWESSA-N
MW450.70 g/mol
LogP8.55
Rot. Bonds23

About (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid

(13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid (PubChem CID 138118372) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid.

Molecular Properties

Compound Name(13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid
PubChem CID138118372
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name(13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCC(CCCCCCCC(=O)O)OC(=O)CCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-13-15-19-22-26(32-28(31)25-18-6-4-2)23-20-16-14-17-21-24-27(29)30/h9-10,12-13,26H,3-8,11,14-25H2,1-2H3,(H,29,30)/b10-9-,13-12-
InChIKeyAIBLJNOBKWQTOP-UTJQPWESSA-N
XLogP8.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.55
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

(13Z,16Z)-9-[(Z)-hexacos-15-enoyl]oxydocosa-13,16-dienoic acid
CID 138176096
(Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxydocos-13-enoic acid
CID 138238182
(13Z,16Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosa-13,16-dienoic acid
CID 138316728
(Z)-9-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocos-13-enoic acid
CID 138297070
(13Z,16Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-13,16-dienoic acid
CID 138124734
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
CID 138238916
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
CID 134766345
7-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxydocosanoic acid
CID 134775486
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320

Frequently Asked Questions

What is the IUPAC name of (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid?
The IUPAC name of (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid (CID 138118372) is (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid.
What is the SMILES notation for (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid?
The canonical SMILES for (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid is CCCCC/C=C\C/C=C\CCCC(CCCCCCCC(=O)O)OC(=O)CCCCC.
What is the InChIKey of (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid?
The InChIKey is AIBLJNOBKWQTOP-UTJQPWESSA-N. The full InChI is InChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-13-15-19-22-26(32-28(31)25-18-6-4-2)23-20-16-14-17-21-24-27(29)30/h9-10,12-13,26H,3-8,11,14-25H2,1-2H3,(H,29,30)/b10-9-,13-12-.
What are the key properties of (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid?
(13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid has a molecular weight of 450.70 g/mol, XLogP of 8.55, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid is sourced from PubChem (CID 138118372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).