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

C26H46O4 — CID 138304511

IUPAC(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
SMILESCCCCCCC/C=C\C/C=C\CCCC(CCCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C26H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-25(30-24(2)27)22-19-16-14-17-20-23-26(28)29/h9-10,12-13,25H,3-8,11,14-23H2,1-2H3,(H,28,29)/b10-9-,13-12-
InChIKeyYGXRYVAWMLDUPX-UTJQPWESSA-N
MW422.65 g/mol
LogP7.77
Rot. Bonds21

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

(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid (PubChem CID 138304511) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid.

Molecular Properties

Compound Name(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
PubChem CID138304511
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
SMILESCCCCCCC/C=C\C/C=C\CCCC(CCCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C26H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-25(30-24(2)27)22-19-16-14-17-20-23-26(28)29/h9-10,12-13,25H,3-8,11,14-23H2,1-2H3,(H,28,29)/b10-9-,13-12-
InChIKeyYGXRYVAWMLDUPX-UTJQPWESSA-N
XLogP7.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.77
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
(13Z,16Z)-9-hexanoyloxydocosa-13,16-dienoic acid
CID 138118372
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

Frequently Asked Questions

What is the IUPAC name of (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid?
The IUPAC name of (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid (CID 138304511) is (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid.
What is the SMILES notation for (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid?
The canonical SMILES for (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid is CCCCCCC/C=C\C/C=C\CCCC(CCCCCCCC(=O)O)OC(C)=O.
What is the InChIKey of (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid?
The InChIKey is YGXRYVAWMLDUPX-UTJQPWESSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-21-25(30-24(2)27)22-19-16-14-17-20-23-26(28)29/h9-10,12-13,25H,3-8,11,14-23H2,1-2H3,(H,28,29)/b10-9-,13-12-.
What are the key properties of (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid?
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid has a molecular weight of 422.65 g/mol, XLogP of 7.77, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid is sourced from PubChem (CID 138304511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).