13-docosanoyloxyheptadecanoic acid

C39H76O4 — CID 133050731

IUPAC13-docosanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C39H76O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-36-39(42)43-37(33-6-4-2)34-30-27-24-21-20-22-25-28-31-35-38(40)41/h37H,3-36H2,1-2H3,(H,40,41)
InChIKeyVRBKUJSXVBDAKQ-UHFFFAOYSA-N
MW609.03 g/mol
LogP13.29
Rot. Bonds36

About 13-docosanoyloxyheptadecanoic acid

13-docosanoyloxyheptadecanoic acid (PubChem CID 133050731) has the molecular formula C39H76O4 and a molecular weight of 609.03 g/mol. Its IUPAC name is 13-docosanoyloxyheptadecanoic acid.

Molecular Properties

Compound Name13-docosanoyloxyheptadecanoic acid
PubChem CID133050731
Molecular FormulaC39H76O4
Molecular Weight609.03 g/mol
Exact Mass608.57
IUPAC Name13-docosanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C39H76O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-36-39(42)43-37(33-6-4-2)34-30-27-24-21-20-22-25-28-31-35-38(40)41/h37H,3-36H2,1-2H3,(H,40,41)
InChIKeyVRBKUJSXVBDAKQ-UHFFFAOYSA-N
XLogP13.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.03
LogP ≤ 513.29
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
16-hexadecanoyloxyicosanoic acid
CID 133048898
7-decanoyloxyundecanoic acid
CID 138196839
20-octadecanoyloxytetracosanoic acid
CID 133049399
9-nonanoyloxyhexacosanoic acid
CID 138288066
7-hexadecanoyloxyoctadecanoic acid
CID 86290207
8-heptadecanoyloxypentadecanoic acid
CID 133049074
9-heptanoyloxyheptadecanoic acid
CID 138219104
10-tetracosanoyloxyoctadecanoic acid
CID 133051649
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 13-docosanoyloxyheptadecanoic acid?
The IUPAC name of 13-docosanoyloxyheptadecanoic acid (CID 133050731) is 13-docosanoyloxyheptadecanoic acid.
What is the SMILES notation for 13-docosanoyloxyheptadecanoic acid?
The canonical SMILES for 13-docosanoyloxyheptadecanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-docosanoyloxyheptadecanoic acid?
The InChIKey is VRBKUJSXVBDAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-36-39(42)43-37(33-6-4-2)34-30-27-24-21-20-22-25-28-31-35-38(40)41/h37H,3-36H2,1-2H3,(H,40,41).
What are the key properties of 13-docosanoyloxyheptadecanoic acid?
13-docosanoyloxyheptadecanoic acid has a molecular weight of 609.03 g/mol, XLogP of 13.29, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-docosanoyloxyheptadecanoic acid is sourced from PubChem (CID 133050731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).