2-docosanoyloxytetradecanoic acid

C36H70O4 — CID 133050681

IUPAC2-docosanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,38,39)
InChIKeyADYJFMYJQRRREP-UHFFFAOYSA-N
MW566.95 g/mol
LogP12.12
Rot. Bonds33

About 2-docosanoyloxytetradecanoic acid

2-docosanoyloxytetradecanoic acid (PubChem CID 133050681) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 2-docosanoyloxytetradecanoic acid.

Molecular Properties

Compound Name2-docosanoyloxytetradecanoic acid
PubChem CID133050681
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name2-docosanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,38,39)
InChIKeyADYJFMYJQRRREP-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'}

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Related Compounds

2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-hexadecanoyloxypentadecanoic acid
CID 133048852
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)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-pentacosanoyloxybutanoic acid
CID 138267114
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467

Frequently Asked Questions

What is the IUPAC name of 2-docosanoyloxytetradecanoic acid?
The IUPAC name of 2-docosanoyloxytetradecanoic acid (CID 133050681) is 2-docosanoyloxytetradecanoic acid.
What is the SMILES notation for 2-docosanoyloxytetradecanoic acid?
The canonical SMILES for 2-docosanoyloxytetradecanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-docosanoyloxytetradecanoic acid?
The InChIKey is ADYJFMYJQRRREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)40-34(36(38)39)32-30-28-26-24-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,38,39).
What are the key properties of 2-docosanoyloxytetradecanoic acid?
2-docosanoyloxytetradecanoic 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 2-docosanoyloxytetradecanoic acid is sourced from PubChem (CID 133050681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).