dioctadecyl 2-heptadecylpropanedioate

C56H110O4 — CID 146623140

IUPACdioctadecyl 2-heptadecylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H110O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-55(57)54(51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56(58)60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChIKeyAMUYPJNTEYQQNU-UHFFFAOYSA-N
MW847.49 g/mol
LogP19.47
Rot. Bonds52

About dioctadecyl 2-heptadecylpropanedioate

dioctadecyl 2-heptadecylpropanedioate (PubChem CID 146623140) has the molecular formula C56H110O4 and a molecular weight of 847.49 g/mol. Its IUPAC name is dioctadecyl 2-heptadecylpropanedioate.

Molecular Properties

Compound Namedioctadecyl 2-heptadecylpropanedioate
PubChem CID146623140
Molecular FormulaC56H110O4
Molecular Weight847.49 g/mol
Exact Mass846.84
IUPAC Namedioctadecyl 2-heptadecylpropanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H110O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-55(57)54(51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56(58)60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChIKeyAMUYPJNTEYQQNU-UHFFFAOYSA-N
XLogP19.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.49
LogP ≤ 519.47
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

didocosyl 2-icosylpropanedioate
CID 139968255
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 dioctadecyl 2-heptadecylpropanedioate?
The IUPAC name of dioctadecyl 2-heptadecylpropanedioate (CID 146623140) is dioctadecyl 2-heptadecylpropanedioate.
What is the SMILES notation for dioctadecyl 2-heptadecylpropanedioate?
The canonical SMILES for dioctadecyl 2-heptadecylpropanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl 2-heptadecylpropanedioate?
The InChIKey is AMUYPJNTEYQQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59-55(57)54(51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56(58)60-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3.
What are the key properties of dioctadecyl 2-heptadecylpropanedioate?
dioctadecyl 2-heptadecylpropanedioate has a molecular weight of 847.49 g/mol, XLogP of 19.47, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl 2-heptadecylpropanedioate is sourced from PubChem (CID 146623140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).