19-icosanoyloxytetracosanoic acid

C44H86O4 — CID 133050026

IUPAC19-icosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H86O4/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-33-37-41-44(47)48-42(38-34-6-4-2)39-35-31-28-25-22-19-16-15-17-20-23-26-29-32-36-40-43(45)46/h42H,3-41H2,1-2H3,(H,45,46)
InChIKeyPKIMYKRNQBLQFI-UHFFFAOYSA-N
MW679.17 g/mol
LogP15.24
Rot. Bonds41

About 19-icosanoyloxytetracosanoic acid

19-icosanoyloxytetracosanoic acid (PubChem CID 133050026) has the molecular formula C44H86O4 and a molecular weight of 679.17 g/mol. Its IUPAC name is 19-icosanoyloxytetracosanoic acid.

Molecular Properties

Compound Name19-icosanoyloxytetracosanoic acid
PubChem CID133050026
Molecular FormulaC44H86O4
Molecular Weight679.17 g/mol
Exact Mass678.65
IUPAC Name19-icosanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H86O4/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-33-37-41-44(47)48-42(38-34-6-4-2)39-35-31-28-25-22-19-16-15-17-20-23-26-29-32-36-40-43(45)46/h42H,3-41H2,1-2H3,(H,45,46)
InChIKeyPKIMYKRNQBLQFI-UHFFFAOYSA-N
XLogP15.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 515.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 19-icosanoyloxytetracosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932
9-hexadecanoyloxydocosanoic acid
CID 133048909

Frequently Asked Questions

What is the IUPAC name of 19-icosanoyloxytetracosanoic acid?
The IUPAC name of 19-icosanoyloxytetracosanoic acid (CID 133050026) is 19-icosanoyloxytetracosanoic acid.
What is the SMILES notation for 19-icosanoyloxytetracosanoic acid?
The canonical SMILES for 19-icosanoyloxytetracosanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 19-icosanoyloxytetracosanoic acid?
The InChIKey is PKIMYKRNQBLQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-33-37-41-44(47)48-42(38-34-6-4-2)39-35-31-28-25-22-19-16-15-17-20-23-26-29-32-36-40-43(45)46/h42H,3-41H2,1-2H3,(H,45,46).
What are the key properties of 19-icosanoyloxytetracosanoic acid?
19-icosanoyloxytetracosanoic acid has a molecular weight of 679.17 g/mol, XLogP of 15.24, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-icosanoyloxytetracosanoic acid is sourced from PubChem (CID 133050026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).