9-hexadecanoyloxydocosanoic acid

C38H74O4 — CID 133048909

IUPAC9-hexadecanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,39,40)
InChIKeyGYOQIEBLVVLMJZ-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.90
Rot. Bonds35

About 9-hexadecanoyloxydocosanoic acid

9-hexadecanoyloxydocosanoic acid (PubChem CID 133048909) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 9-hexadecanoyloxydocosanoic acid.

Molecular Properties

Compound Name9-hexadecanoyloxydocosanoic acid
PubChem CID133048909
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name9-hexadecanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,39,40)
InChIKeyGYOQIEBLVVLMJZ-UHFFFAOYSA-N
XLogP12.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.90
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-hexadecanoyloxydocosanoic acid?
The IUPAC name of 9-hexadecanoyloxydocosanoic acid (CID 133048909) is 9-hexadecanoyloxydocosanoic acid.
What is the SMILES notation for 9-hexadecanoyloxydocosanoic acid?
The canonical SMILES for 9-hexadecanoyloxydocosanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-hexadecanoyloxydocosanoic acid?
The InChIKey is GYOQIEBLVVLMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,39,40).
What are the key properties of 9-hexadecanoyloxydocosanoic acid?
9-hexadecanoyloxydocosanoic acid has a molecular weight of 595.01 g/mol, XLogP of 12.90, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexadecanoyloxydocosanoic acid is sourced from PubChem (CID 133048909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).