16-hexadecanoyloxyicosanoic acid

C36H70O4 — CID 133048898

IUPAC16-hexadecanoyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H70O4/c1-3-5-7-8-9-10-11-12-17-20-23-26-29-33-36(39)40-34(30-6-4-2)31-27-24-21-18-15-13-14-16-19-22-25-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyDZEPSJIGSPKHMP-UHFFFAOYSA-N
MW566.95 g/mol
LogP12.12
Rot. Bonds33

About 16-hexadecanoyloxyicosanoic acid

16-hexadecanoyloxyicosanoic acid (PubChem CID 133048898) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 16-hexadecanoyloxyicosanoic acid.

Molecular Properties

Compound Name16-hexadecanoyloxyicosanoic acid
PubChem CID133048898
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name16-hexadecanoyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H70O4/c1-3-5-7-8-9-10-11-12-17-20-23-26-29-33-36(39)40-34(30-6-4-2)31-27-24-21-18-15-13-14-16-19-22-25-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyDZEPSJIGSPKHMP-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

20-tetradecanoyloxytetracosanoic acid
CID 133048465
18-hexadecanoyloxydocosanoic acid
CID 133048918
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
7-tetradecanoyloxytridecanoic acid
CID 138283665
6-icosanoyloxyheptadecanoic acid
CID 133049945
9-henicosanoyloxytricosanoic acid
CID 138118110
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 16-hexadecanoyloxyicosanoic acid?
The IUPAC name of 16-hexadecanoyloxyicosanoic acid (CID 133048898) is 16-hexadecanoyloxyicosanoic acid.
What is the SMILES notation for 16-hexadecanoyloxyicosanoic acid?
The canonical SMILES for 16-hexadecanoyloxyicosanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-hexadecanoyloxyicosanoic acid?
The InChIKey is DZEPSJIGSPKHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-3-5-7-8-9-10-11-12-17-20-23-26-29-33-36(39)40-34(30-6-4-2)31-27-24-21-18-15-13-14-16-19-22-25-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38).
What are the key properties of 16-hexadecanoyloxyicosanoic acid?
16-hexadecanoyloxyicosanoic 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 16-hexadecanoyloxyicosanoic acid is sourced from PubChem (CID 133048898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).