21-tetradecanoyloxyhenicosanoic acid

C35H68O4 — CID 170564306

IUPAC21-tetradecanoyloxyhenicosanoic acid
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C35H68O4/c1-2-3-4-5-6-7-16-20-23-26-29-32-35(38)39-33-30-27-24-21-18-15-13-11-9-8-10-12-14-17-19-22-25-28-31-34(36)37/h2-33H2,1H3,(H,36,37)
InChIKeyNLLDONINHXWGAM-UHFFFAOYSA-N
MW552.93 g/mol
LogP11.73
Rot. Bonds33

About 21-tetradecanoyloxyhenicosanoic acid

21-tetradecanoyloxyhenicosanoic acid (PubChem CID 170564306) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is 21-tetradecanoyloxyhenicosanoic acid.

Molecular Properties

Compound Name21-tetradecanoyloxyhenicosanoic acid
PubChem CID170564306
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Name21-tetradecanoyloxyhenicosanoic acid
SMILESCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C35H68O4/c1-2-3-4-5-6-7-16-20-23-26-29-32-35(38)39-33-30-27-24-21-18-15-13-11-9-8-10-12-14-17-19-22-25-28-31-34(36)37/h2-33H2,1H3,(H,36,37)
InChIKeyNLLDONINHXWGAM-UHFFFAOYSA-N
XLogP11.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 511.73
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

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of 21-tetradecanoyloxyhenicosanoic acid?
The IUPAC name of 21-tetradecanoyloxyhenicosanoic acid (CID 170564306) is 21-tetradecanoyloxyhenicosanoic acid.
What is the SMILES notation for 21-tetradecanoyloxyhenicosanoic acid?
The canonical SMILES for 21-tetradecanoyloxyhenicosanoic acid is CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-tetradecanoyloxyhenicosanoic acid?
The InChIKey is NLLDONINHXWGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4/c1-2-3-4-5-6-7-16-20-23-26-29-32-35(38)39-33-30-27-24-21-18-15-13-11-9-8-10-12-14-17-19-22-25-28-31-34(36)37/h2-33H2,1H3,(H,36,37).
What are the key properties of 21-tetradecanoyloxyhenicosanoic acid?
21-tetradecanoyloxyhenicosanoic acid has a molecular weight of 552.93 g/mol, XLogP of 11.73, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-tetradecanoyloxyhenicosanoic acid is sourced from PubChem (CID 170564306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).