9-hexadecanoyloxyicosanoic acid

C36H70O4 — CID 133048891

IUPAC9-hexadecanoyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyKGHFOOWJPXXNFG-UHFFFAOYSA-N
MW566.95 g/mol
LogP12.12
Rot. Bonds33

About 9-hexadecanoyloxyicosanoic acid

9-hexadecanoyloxyicosanoic acid (PubChem CID 133048891) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 9-hexadecanoyloxyicosanoic acid.

Molecular Properties

Compound Name9-hexadecanoyloxyicosanoic acid
PubChem CID133048891
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name9-hexadecanoyloxyicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H70O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38)
InChIKeyKGHFOOWJPXXNFG-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

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 9-hexadecanoyloxyicosanoic acid?
The IUPAC name of 9-hexadecanoyloxyicosanoic acid (CID 133048891) is 9-hexadecanoyloxyicosanoic acid.
What is the SMILES notation for 9-hexadecanoyloxyicosanoic acid?
The canonical SMILES for 9-hexadecanoyloxyicosanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-hexadecanoyloxyicosanoic acid?
The InChIKey is KGHFOOWJPXXNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4/c1-3-5-7-9-11-13-14-15-16-18-20-25-29-33-36(39)40-34(31-27-23-21-24-28-32-35(37)38)30-26-22-19-17-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H,37,38).
What are the key properties of 9-hexadecanoyloxyicosanoic acid?
9-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 9-hexadecanoyloxyicosanoic acid is sourced from PubChem (CID 133048891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).