20-tetradecanoyloxytetracosanoic acid

C38H74O4 — CID 133048465

IUPAC20-tetradecanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-8-9-10-17-22-25-28-31-35-38(41)42-36(32-6-4-2)33-29-26-23-20-18-15-13-11-12-14-16-19-21-24-27-30-34-37(39)40/h36H,3-35H2,1-2H3,(H,39,40)
InChIKeyIFTQTCLKFWRBLK-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.90
Rot. Bonds35

About 20-tetradecanoyloxytetracosanoic acid

20-tetradecanoyloxytetracosanoic acid (PubChem CID 133048465) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 20-tetradecanoyloxytetracosanoic acid.

Molecular Properties

Compound Name20-tetradecanoyloxytetracosanoic acid
PubChem CID133048465
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name20-tetradecanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-8-9-10-17-22-25-28-31-35-38(41)42-36(32-6-4-2)33-29-26-23-20-18-15-13-11-12-14-16-19-21-24-27-30-34-37(39)40/h36H,3-35H2,1-2H3,(H,39,40)
InChIKeyIFTQTCLKFWRBLK-UHFFFAOYSA-N
XLogP12.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

18-hexadecanoyloxydocosanoic acid
CID 133048918
16-hexadecanoyloxyicosanoic acid
CID 133048898
7-decanoyloxyundecanoic acid
CID 138196839
20-octadecanoyloxytetracosanoic acid
CID 133049399
13-docosanoyloxyheptadecanoic acid
CID 133050731
9-docosanoyloxyoctadecanoic acid
CID 133050740
9-heptadecan-9-yloxy-9-oxononanoic acid
CID 129217996
8-heptadecanoyloxypentadecanoic acid
CID 133049074
9-heptanoyloxyheptadecanoic acid
CID 138219104
10-tetracosanoyloxyoctadecanoic acid
CID 133051649
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014

Frequently Asked Questions

What is the IUPAC name of 20-tetradecanoyloxytetracosanoic acid?
The IUPAC name of 20-tetradecanoyloxytetracosanoic acid (CID 133048465) is 20-tetradecanoyloxytetracosanoic acid.
What is the SMILES notation for 20-tetradecanoyloxytetracosanoic acid?
The canonical SMILES for 20-tetradecanoyloxytetracosanoic acid is CCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 20-tetradecanoyloxytetracosanoic acid?
The InChIKey is IFTQTCLKFWRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-3-5-7-8-9-10-17-22-25-28-31-35-38(41)42-36(32-6-4-2)33-29-26-23-20-18-15-13-11-12-14-16-19-21-24-27-30-34-37(39)40/h36H,3-35H2,1-2H3,(H,39,40).
What are the key properties of 20-tetradecanoyloxytetracosanoic acid?
20-tetradecanoyloxytetracosanoic acid has a molecular weight of 595.01 g/mol, XLogP of 12.90, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tetradecanoyloxytetracosanoic acid is sourced from PubChem (CID 133048465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).