didocosyl (E)-but-2-enedioate

C48H92O4 — CID 6365474

IUPACdidocosyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,45-46H2,1-2H3/b44-43+
InChIKeySTDUJGRYOCDXBT-VGFSZAGXSA-N
MW733.26 g/mol
LogP16.27
Rot. Bonds44

About didocosyl (E)-but-2-enedioate

didocosyl (E)-but-2-enedioate (PubChem CID 6365474) has the molecular formula C48H92O4 and a molecular weight of 733.26 g/mol. Its IUPAC name is didocosyl (E)-but-2-enedioate.

Molecular Properties

Compound Namedidocosyl (E)-but-2-enedioate
PubChem CID6365474
Molecular FormulaC48H92O4
Molecular Weight733.26 g/mol
Exact Mass732.70
IUPAC Namedidocosyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,45-46H2,1-2H3/b44-43+
InChIKeySTDUJGRYOCDXBT-VGFSZAGXSA-N
XLogP16.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.26
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of didocosyl (E)-but-2-enedioate?
The IUPAC name of didocosyl (E)-but-2-enedioate (CID 6365474) is didocosyl (E)-but-2-enedioate.
What is the SMILES notation for didocosyl (E)-but-2-enedioate?
The canonical SMILES for didocosyl (E)-but-2-enedioate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of didocosyl (E)-but-2-enedioate?
The InChIKey is STDUJGRYOCDXBT-VGFSZAGXSA-N. The full InChI is InChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-51-47(49)43-44-48(50)52-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43-44H,3-42,45-46H2,1-2H3/b44-43+.
What are the key properties of didocosyl (E)-but-2-enedioate?
didocosyl (E)-but-2-enedioate has a molecular weight of 733.26 g/mol, XLogP of 16.27, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didocosyl (E)-but-2-enedioate is sourced from PubChem (CID 6365474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).