12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid

C37H68O4 — CID 134731296

IUPAC12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C37H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-34-37(40)41-35(31-4-2)32-28-25-22-20-21-23-26-29-33-36(38)39/h8-9,11-12,35H,3-7,10,13-34H2,1-2H3,(H,38,39)/b9-8-,12-11-
InChIKeyFXUNNRJMQZTMLF-MURFETPASA-N
MW576.95 g/mol
LogP12.06
Rot. Bonds32

About 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid

12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid (PubChem CID 134731296) has the molecular formula C37H68O4 and a molecular weight of 576.95 g/mol. Its IUPAC name is 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid.

Molecular Properties

Compound Name12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid
PubChem CID134731296
Molecular FormulaC37H68O4
Molecular Weight576.95 g/mol
Exact Mass576.51
IUPAC Name12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C37H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-34-37(40)41-35(31-4-2)32-28-25-22-20-21-23-26-29-33-36(38)39/h8-9,11-12,35H,3-7,10,13-34H2,1-2H3,(H,38,39)/b9-8-,12-11-
InChIKeyFXUNNRJMQZTMLF-MURFETPASA-N
XLogP12.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 512.06
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

15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
CID 134777971
21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid
CID 134733925
7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid
CID 138237724
11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134747775
15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
CID 134725448
11-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetradecanoic acid
CID 134720568
5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid
CID 138257465
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

Frequently Asked Questions

What is the IUPAC name of 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid?
The IUPAC name of 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid (CID 134731296) is 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid.
What is the SMILES notation for 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid?
The canonical SMILES for 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid?
The InChIKey is FXUNNRJMQZTMLF-MURFETPASA-N. The full InChI is InChI=1S/C37H68O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-34-37(40)41-35(31-4-2)32-28-25-22-20-21-23-26-29-33-36(38)39/h8-9,11-12,35H,3-7,10,13-34H2,1-2H3,(H,38,39)/b9-8-,12-11-.
What are the key properties of 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid?
12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid has a molecular weight of 576.95 g/mol, XLogP of 12.06, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid is sourced from PubChem (CID 134731296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).