2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid

C52H96O5 — CID 88754204

IUPAC2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC1C(C(=O)O)=C(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC)C2OC12
InChIInChI=1S/C52H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47(51(53)54)48(52(55)56)46(50-49(45)57-50)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,53,54)(H,55,56)
InChIKeyTZDMIJDLGMHGNN-UHFFFAOYSA-N
MW801.33 g/mol
LogP16.89
Rot. Bonds44

About 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid

2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid (PubChem CID 88754204) has the molecular formula C52H96O5 and a molecular weight of 801.33 g/mol. Its IUPAC name is 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid
PubChem CID88754204
Molecular FormulaC52H96O5
Molecular Weight801.33 g/mol
Exact Mass800.73
IUPAC Name2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCC1C(C(=O)O)=C(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC)C2OC12
InChIInChI=1S/C52H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47(51(53)54)48(52(55)56)46(50-49(45)57-50)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,53,54)(H,55,56)
InChIKeyTZDMIJDLGMHGNN-UHFFFAOYSA-N
XLogP16.89
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.33
LogP ≤ 516.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid?
The IUPAC name of 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid (CID 88754204) is 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid.
What is the SMILES notation for 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid?
The canonical SMILES for 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid is CCCCCCCCCCCCCCCCCCCCCCC1C(C(=O)O)=C(C(=O)O)C(CCCCCCCCCCCCCCCCCCCCCC)C2OC12.
What is the InChIKey of 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid?
The InChIKey is TZDMIJDLGMHGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47(51(53)54)48(52(55)56)46(50-49(45)57-50)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,53,54)(H,55,56).
What are the key properties of 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid?
2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid has a molecular weight of 801.33 g/mol, XLogP of 16.89, 44 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid is sourced from PubChem (CID 88754204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).