diicosyl 2-icosylpropanedioate

C63H124O4 — CID 139968248

IUPACdiicosyl 2-icosylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H124O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61(62(64)66-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(65)67-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h61H,4-60H2,1-3H3
InChIKeyWBLFYFCPZRNGCD-UHFFFAOYSA-N
MW945.68 g/mol
LogP22.20
Rot. Bonds59

About diicosyl 2-icosylpropanedioate

diicosyl 2-icosylpropanedioate (PubChem CID 139968248) has the molecular formula C63H124O4 and a molecular weight of 945.68 g/mol. Its IUPAC name is diicosyl 2-icosylpropanedioate.

Molecular Properties

Compound Namediicosyl 2-icosylpropanedioate
PubChem CID139968248
Molecular FormulaC63H124O4
Molecular Weight945.68 g/mol
Exact Mass944.95
IUPAC Namediicosyl 2-icosylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H124O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61(62(64)66-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(65)67-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h61H,4-60H2,1-3H3
InChIKeyWBLFYFCPZRNGCD-UHFFFAOYSA-N
XLogP22.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds59
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.68
LogP ≤ 522.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
octacosyl 2-hydroxyoctadecanoate
CID 152554946
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
octadecyl 2-hydroxydocosanoate
CID 22753830
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610

Frequently Asked Questions

What is the IUPAC name of diicosyl 2-icosylpropanedioate?
The IUPAC name of diicosyl 2-icosylpropanedioate (CID 139968248) is diicosyl 2-icosylpropanedioate.
What is the SMILES notation for diicosyl 2-icosylpropanedioate?
The canonical SMILES for diicosyl 2-icosylpropanedioate is CCCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of diicosyl 2-icosylpropanedioate?
The InChIKey is WBLFYFCPZRNGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H124O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61(62(64)66-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)63(65)67-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h61H,4-60H2,1-3H3.
What are the key properties of diicosyl 2-icosylpropanedioate?
diicosyl 2-icosylpropanedioate has a molecular weight of 945.68 g/mol, XLogP of 22.20, 59 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diicosyl 2-icosylpropanedioate is sourced from PubChem (CID 139968248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).