diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate

C25H37NO6 — CID 10939258

IUPACdiethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate
SMILESCCCCCCCC(=O)c1ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C25H37NO6/c1-5-8-9-10-11-12-22(28)21-15-13-20(14-16-21)17-18-25(26-19(4)27,23(29)31-6-2)24(30)32-7-3/h13-16H,5-12,17-18H2,1-4H3,(H,26,27)
InChIKeyWAEQWENRHSXMCB-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.16
Rot. Bonds15

About diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate

diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate (PubChem CID 10939258) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate
PubChem CID10939258
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Namediethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate
SMILESCCCCCCCC(=O)c1ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc1
InChIInChI=1S/C25H37NO6/c1-5-8-9-10-11-12-22(28)21-15-13-20(14-16-21)17-18-25(26-19(4)27,23(29)31-6-2)24(30)32-7-3/h13-16H,5-12,17-18H2,1-4H3,(H,26,27)
InChIKeyWAEQWENRHSXMCB-UHFFFAOYSA-N
XLogP4.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate (CID 10939258) is diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate is CCCCCCCC(=O)c1ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate?
The InChIKey is WAEQWENRHSXMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO6/c1-5-8-9-10-11-12-22(28)21-15-13-20(14-16-21)17-18-25(26-19(4)27,23(29)31-6-2)24(30)32-7-3/h13-16H,5-12,17-18H2,1-4H3,(H,26,27).
What are the key properties of diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate?
diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate has a molecular weight of 447.57 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate is sourced from PubChem (CID 10939258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).