26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid

C44H80O4 — CID 166098251

IUPAC26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H80O4/c1-2-3-4-5-6-7-8-9-19-23-26-29-32-35-38-41-44(47)48-42-39-36-33-30-27-24-21-18-16-14-12-10-11-13-15-17-20-22-25-28-31-34-37-40-43(45)46/h3-4,6-7,9,19H,2,5,8,10-18,20-42H2,1H3,(H,45,46)/b4-3-,7-6-,19-9-
InChIKeyALYVAFJTDRSAHY-BPSJQGEZSA-N
MW673.12 g/mol
LogP14.57
Rot. Bonds39

About 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid

26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid (PubChem CID 166098251) has the molecular formula C44H80O4 and a molecular weight of 673.12 g/mol. Its IUPAC name is 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid.

Molecular Properties

Compound Name26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
PubChem CID166098251
Molecular FormulaC44H80O4
Molecular Weight673.12 g/mol
Exact Mass672.61
IUPAC Name26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H80O4/c1-2-3-4-5-6-7-8-9-19-23-26-29-32-35-38-41-44(47)48-42-39-36-33-30-27-24-21-18-16-14-12-10-11-13-15-17-20-22-25-28-31-34-37-40-43(45)46/h3-4,6-7,9,19H,2,5,8,10-18,20-42H2,1H3,(H,45,46)/b4-3-,7-6-,19-9-
InChIKeyALYVAFJTDRSAHY-BPSJQGEZSA-N
XLogP14.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 514.57
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 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid with MolForge

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Related Compounds

15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
CID 171117684
37-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyheptatriacontanoic acid
CID 166097661
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672

Frequently Asked Questions

What is the IUPAC name of 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid?
The IUPAC name of 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid (CID 166098251) is 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid.
What is the SMILES notation for 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid?
The canonical SMILES for 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid?
The InChIKey is ALYVAFJTDRSAHY-BPSJQGEZSA-N. The full InChI is InChI=1S/C44H80O4/c1-2-3-4-5-6-7-8-9-19-23-26-29-32-35-38-41-44(47)48-42-39-36-33-30-27-24-21-18-16-14-12-10-11-13-15-17-20-22-25-28-31-34-37-40-43(45)46/h3-4,6-7,9,19H,2,5,8,10-18,20-42H2,1H3,(H,45,46)/b4-3-,7-6-,19-9-.
What are the key properties of 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid?
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid has a molecular weight of 673.12 g/mol, XLogP of 14.57, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid is sourced from PubChem (CID 166098251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).