diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate

C36H62N4O6 — CID 18975572

IUPACdiethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
SMILESCCCCCCCCCCCC(CCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C36H62N4O6/c1-6-9-10-11-12-14-17-20-23-26-36(33(42)45-7-2,34(43)46-8-3)27-24-21-18-15-13-16-19-22-25-28-40-32(41)30-31(37-29-38(30)4)39(5)35(40)44/h29H,6-28H2,1-5H3
InChIKeyYTZHTCWLONDRPU-UHFFFAOYSA-N
MW646.91 g/mol
LogP7.37
Rot. Bonds26

About diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate

diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate (PubChem CID 18975572) has the molecular formula C36H62N4O6 and a molecular weight of 646.91 g/mol. Its IUPAC name is diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
PubChem CID18975572
Molecular FormulaC36H62N4O6
Molecular Weight646.91 g/mol
Exact Mass646.47
IUPAC Namediethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
SMILESCCCCCCCCCCCC(CCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C36H62N4O6/c1-6-9-10-11-12-14-17-20-23-26-36(33(42)45-7-2,34(43)46-8-3)27-24-21-18-15-13-16-19-22-25-28-40-32(41)30-31(37-29-38(30)4)39(5)35(40)44/h29H,6-28H2,1-5H3
InChIKeyYTZHTCWLONDRPU-UHFFFAOYSA-N
XLogP7.37
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate?
The IUPAC name of diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate (CID 18975572) is diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate.
What is the SMILES notation for diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate?
The canonical SMILES for diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate is CCCCCCCCCCCC(CCCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate?
The InChIKey is YTZHTCWLONDRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4O6/c1-6-9-10-11-12-14-17-20-23-26-36(33(42)45-7-2,34(43)46-8-3)27-24-21-18-15-13-16-19-22-25-28-40-32(41)30-31(37-29-38(30)4)39(5)35(40)44/h29H,6-28H2,1-5H3.
What are the key properties of diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate?
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate has a molecular weight of 646.91 g/mol, XLogP of 7.37, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate is sourced from PubChem (CID 18975572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).