4-tetradecanoyloxydocosanoic acid

C36H70O4 — CID 133048429

IUPAC4-tetradecanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-34(32-33-35(37)38)40-36(39)31-29-27-25-23-20-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyXWRDBBBGTYHXHC-UHFFFAOYSA-N
MW566.95 g/mol
LogP12.12
Rot. Bonds33

About 4-tetradecanoyloxydocosanoic acid

4-tetradecanoyloxydocosanoic acid (PubChem CID 133048429) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 4-tetradecanoyloxydocosanoic acid.

Molecular Properties

Compound Name4-tetradecanoyloxydocosanoic acid
PubChem CID133048429
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name4-tetradecanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-34(32-33-35(37)38)40-36(39)31-29-27-25-23-20-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyXWRDBBBGTYHXHC-UHFFFAOYSA-N
XLogP12.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tetradecanoyloxydocosanoic 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

4-tetracosanoyloxyicosanoic acid
CID 133051659
4-hexadecanoyloxyheptadecanoic acid
CID 133048871
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669

Frequently Asked Questions

What is the IUPAC name of 4-tetradecanoyloxydocosanoic acid?
The IUPAC name of 4-tetradecanoyloxydocosanoic acid (CID 133048429) is 4-tetradecanoyloxydocosanoic acid.
What is the SMILES notation for 4-tetradecanoyloxydocosanoic acid?
The canonical SMILES for 4-tetradecanoyloxydocosanoic acid is CCCCCCCCCCCCCCCCCCC(CCC(=O)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-tetradecanoyloxydocosanoic acid?
The InChIKey is XWRDBBBGTYHXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-30-34(32-33-35(37)38)40-36(39)31-29-27-25-23-20-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38).
What are the key properties of 4-tetradecanoyloxydocosanoic acid?
4-tetradecanoyloxydocosanoic acid has a molecular weight of 566.95 g/mol, XLogP of 12.12, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetradecanoyloxydocosanoic acid is sourced from PubChem (CID 133048429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).