9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid

C47H90O4 — CID 138179799

IUPAC9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C47H90O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-36-40-44-47(50)51-45(42-38-34-32-35-39-43-46(48)49)41-37-33-30-28-26-16-14-12-10-8-6-4-2/h19-20,45H,3-18,21-44H2,1-2H3,(H,48,49)/b20-19-
InChIKeyIQNHZSPICOGILV-VXPUYCOJSA-N
MW719.23 g/mol
LogP16.18
Rot. Bonds43

About 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid

9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid (PubChem CID 138179799) has the molecular formula C47H90O4 and a molecular weight of 719.23 g/mol. Its IUPAC name is 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid.

Molecular Properties

Compound Name9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid
PubChem CID138179799
Molecular FormulaC47H90O4
Molecular Weight719.23 g/mol
Exact Mass718.68
IUPAC Name9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C47H90O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-36-40-44-47(50)51-45(42-38-34-32-35-39-43-46(48)49)41-37-33-30-28-26-16-14-12-10-8-6-4-2/h19-20,45H,3-18,21-44H2,1-2H3,(H,48,49)/b20-19-
InChIKeyIQNHZSPICOGILV-VXPUYCOJSA-N
XLogP16.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.23
LogP ≤ 516.18
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

(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)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
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
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid?
The IUPAC name of 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid (CID 138179799) is 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid.
What is the SMILES notation for 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid?
The canonical SMILES for 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid?
The InChIKey is IQNHZSPICOGILV-VXPUYCOJSA-N. The full InChI is InChI=1S/C47H90O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-36-40-44-47(50)51-45(42-38-34-32-35-39-43-46(48)49)41-37-33-30-28-26-16-14-12-10-8-6-4-2/h19-20,45H,3-18,21-44H2,1-2H3,(H,48,49)/b20-19-.
What are the key properties of 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid?
9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid has a molecular weight of 719.23 g/mol, XLogP of 16.18, 43 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-tetracos-13-enoyl]oxytricosanoic acid is sourced from PubChem (CID 138179799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).