didocosyl 2-icosylpropanedioate

C67H132O4 — CID 139968255

IUPACdidocosyl 2-icosylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H132O4/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-70-66(68)65(62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)67(69)71-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h65H,4-64H2,1-3H3
InChIKeyQNXPDWBHJCRVKO-UHFFFAOYSA-N
MW1001.79 g/mol
LogP23.76
Rot. Bonds63

About didocosyl 2-icosylpropanedioate

didocosyl 2-icosylpropanedioate (PubChem CID 139968255) has the molecular formula C67H132O4 and a molecular weight of 1001.79 g/mol. Its IUPAC name is didocosyl 2-icosylpropanedioate.

Molecular Properties

Compound Namedidocosyl 2-icosylpropanedioate
PubChem CID139968255
Molecular FormulaC67H132O4
Molecular Weight1001.79 g/mol
Exact Mass1001.01
IUPAC Namedidocosyl 2-icosylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H132O4/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-70-66(68)65(62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)67(69)71-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h65H,4-64H2,1-3H3
InChIKeyQNXPDWBHJCRVKO-UHFFFAOYSA-N
XLogP23.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds63
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.79
LogP ≤ 523.76
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
diicosyl 2-icosylpropanedioate
CID 139968248
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 didocosyl 2-icosylpropanedioate?
The IUPAC name of didocosyl 2-icosylpropanedioate (CID 139968255) is didocosyl 2-icosylpropanedioate.
What is the SMILES notation for didocosyl 2-icosylpropanedioate?
The canonical SMILES for didocosyl 2-icosylpropanedioate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of didocosyl 2-icosylpropanedioate?
The InChIKey is QNXPDWBHJCRVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H132O4/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-70-66(68)65(62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)67(69)71-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h65H,4-64H2,1-3H3.
What are the key properties of didocosyl 2-icosylpropanedioate?
didocosyl 2-icosylpropanedioate has a molecular weight of 1001.79 g/mol, XLogP of 23.76, 63 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didocosyl 2-icosylpropanedioate is sourced from PubChem (CID 139968255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).