19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid

C46H88O4 — CID 134743742

IUPAC19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-36-39-43-46(49)50-44(40-4-2)41-37-34-31-28-25-22-19-18-20-23-26-29-32-35-38-42-45(47)48/h11-12,44H,3-10,13-43H2,1-2H3,(H,47,48)/b12-11-
InChIKeyKHHLGPBDAIIDQA-QXMHVHEDSA-N
MW705.21 g/mol
LogP15.79
Rot. Bonds42

About 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid

19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid (PubChem CID 134743742) has the molecular formula C46H88O4 and a molecular weight of 705.21 g/mol. Its IUPAC name is 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid.

Molecular Properties

Compound Name19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
PubChem CID134743742
Molecular FormulaC46H88O4
Molecular Weight705.21 g/mol
Exact Mass704.67
IUPAC Name19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-36-39-43-46(49)50-44(40-4-2)41-37-34-31-28-25-22-19-18-20-23-26-29-32-35-38-42-45(47)48/h11-12,44H,3-10,13-43H2,1-2H3,(H,47,48)/b12-11-
InChIKeyKHHLGPBDAIIDQA-QXMHVHEDSA-N
XLogP15.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.21
LogP ≤ 515.79
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

5-[(Z)-octadec-9-enoyl]oxyoctanoic acid
CID 138206071
6-[(Z)-tetracos-15-enoyl]oxypentadecanoic acid
CID 134768019
13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
CID 171042638
8-[(Z)-docos-13-enoyl]oxyicosanoic acid
CID 134784254
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185

Frequently Asked Questions

What is the IUPAC name of 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The IUPAC name of 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid (CID 134743742) is 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid.
What is the SMILES notation for 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The canonical SMILES for 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The InChIKey is KHHLGPBDAIIDQA-QXMHVHEDSA-N. The full InChI is InChI=1S/C46H88O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-36-39-43-46(49)50-44(40-4-2)41-37-34-31-28-25-22-19-18-20-23-26-29-32-35-38-42-45(47)48/h11-12,44H,3-10,13-43H2,1-2H3,(H,47,48)/b12-11-.
What are the key properties of 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid has a molecular weight of 705.21 g/mol, XLogP of 15.79, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid is sourced from PubChem (CID 134743742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).