2-octadecanoyloxytetracosanoic acid

C42H82O4 — CID 133049381

IUPAC2-octadecanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-40(42(44)45)46-41(43)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,44,45)
InChIKeyTVUPEZASVXMFSS-UHFFFAOYSA-N
MW651.11 g/mol
LogP14.46
Rot. Bonds39

About 2-octadecanoyloxytetracosanoic acid

2-octadecanoyloxytetracosanoic acid (PubChem CID 133049381) has the molecular formula C42H82O4 and a molecular weight of 651.11 g/mol. Its IUPAC name is 2-octadecanoyloxytetracosanoic acid.

Molecular Properties

Compound Name2-octadecanoyloxytetracosanoic acid
PubChem CID133049381
Molecular FormulaC42H82O4
Molecular Weight651.11 g/mol
Exact Mass650.62
IUPAC Name2-octadecanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-40(42(44)45)46-41(43)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,44,45)
InChIKeyTVUPEZASVXMFSS-UHFFFAOYSA-N
XLogP14.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 514.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octadecanoyloxytetracosanoic 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

2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
azane;2-decanoyloxyhexanoic acid;hydrate
CID 173345628
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-pentacosanoyloxybutanoic acid
CID 138267114
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432

Frequently Asked Questions

What is the IUPAC name of 2-octadecanoyloxytetracosanoic acid?
The IUPAC name of 2-octadecanoyloxytetracosanoic acid (CID 133049381) is 2-octadecanoyloxytetracosanoic acid.
What is the SMILES notation for 2-octadecanoyloxytetracosanoic acid?
The canonical SMILES for 2-octadecanoyloxytetracosanoic acid is CCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-octadecanoyloxytetracosanoic acid?
The InChIKey is TVUPEZASVXMFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-40(42(44)45)46-41(43)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,44,45).
What are the key properties of 2-octadecanoyloxytetracosanoic acid?
2-octadecanoyloxytetracosanoic acid has a molecular weight of 651.11 g/mol, XLogP of 14.46, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecanoyloxytetracosanoic acid is sourced from PubChem (CID 133049381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).