6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid

C32H56O4 — CID 134754907

IUPAC6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCC(=O)O
InChIInChI=1S/C32H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-29-32(35)36-30(27-24-25-28-31(33)34)26-22-20-10-8-6-4-2/h5,7,11-12,14-15,30H,3-4,6,8-10,13,16-29H2,1-2H3,(H,33,34)/b7-5-,12-11-,15-14-
InChIKeyOFNXMXFTWKZDSU-BBDKIWCZSA-N
MW504.80 g/mol
LogP9.88
Rot. Bonds26

About 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid

6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid (PubChem CID 134754907) has the molecular formula C32H56O4 and a molecular weight of 504.80 g/mol. Its IUPAC name is 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid.

Molecular Properties

Compound Name6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid
PubChem CID134754907
Molecular FormulaC32H56O4
Molecular Weight504.80 g/mol
Exact Mass504.42
IUPAC Name6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCC(=O)O
InChIInChI=1S/C32H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-29-32(35)36-30(27-24-25-28-31(33)34)26-22-20-10-8-6-4-2/h5,7,11-12,14-15,30H,3-4,6,8-10,13,16-29H2,1-2H3,(H,33,34)/b7-5-,12-11-,15-14-
InChIKeyOFNXMXFTWKZDSU-BBDKIWCZSA-N
XLogP9.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 59.88
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'}

Analyze 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid with MolForge

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Related Compounds

7-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoyl]oxytridecanoic acid
CID 138222976
12-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxytetracosanoic acid
CID 134733423
15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
CID 134741611
8-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyheptadecanoic acid
CID 134762201
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid
CID 138268423
6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid
CID 134736535
8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid
CID 134766628
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid
CID 138139564
11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
CID 134740070
9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyhexadecanoic acid
CID 134746949
7-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydodecanoic acid
CID 138243685
(14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid
CID 138149436

Frequently Asked Questions

What is the IUPAC name of 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid?
The IUPAC name of 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid (CID 134754907) is 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid.
What is the SMILES notation for 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid?
The canonical SMILES for 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCC(=O)O.
What is the InChIKey of 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid?
The InChIKey is OFNXMXFTWKZDSU-BBDKIWCZSA-N. The full InChI is InChI=1S/C32H56O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-29-32(35)36-30(27-24-25-28-31(33)34)26-22-20-10-8-6-4-2/h5,7,11-12,14-15,30H,3-4,6,8-10,13,16-29H2,1-2H3,(H,33,34)/b7-5-,12-11-,15-14-.
What are the key properties of 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid?
6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid has a molecular weight of 504.80 g/mol, XLogP of 9.88, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxytetradecanoic acid is sourced from PubChem (CID 134754907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).