diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate

C28H51NO8 — CID 13176846

IUPACdiethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate
SMILESCCCCCCC(C)(O)CC(=O)N(CCC(=O)OCC)C(CCCCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H51NO8/c1-6-10-11-16-20-28(5,34)22-24(30)29(21-19-26(32)36-8-3)23(27(33)37-9-4)17-14-12-13-15-18-25(31)35-7-2/h23,34H,6-22H2,1-5H3
InChIKeyJSMRLUSRZQDZEH-UHFFFAOYSA-N
MW529.72 g/mol
LogP4.72
Rot. Bonds22

About diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate

diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate (PubChem CID 13176846) has the molecular formula C28H51NO8 and a molecular weight of 529.72 g/mol. Its IUPAC name is diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate
PubChem CID13176846
Molecular FormulaC28H51NO8
Molecular Weight529.72 g/mol
Exact Mass529.36
IUPAC Namediethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate
SMILESCCCCCCC(C)(O)CC(=O)N(CCC(=O)OCC)C(CCCCCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C28H51NO8/c1-6-10-11-16-20-28(5,34)22-24(30)29(21-19-26(32)36-8-3)23(27(33)37-9-4)17-14-12-13-15-18-25(31)35-7-2/h23,34H,6-22H2,1-5H3
InChIKeyJSMRLUSRZQDZEH-UHFFFAOYSA-N
XLogP4.72
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate?
The IUPAC name of diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate (CID 13176846) is diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate.
What is the SMILES notation for diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate?
The canonical SMILES for diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate is CCCCCCC(C)(O)CC(=O)N(CCC(=O)OCC)C(CCCCCCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate?
The InChIKey is JSMRLUSRZQDZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO8/c1-6-10-11-16-20-28(5,34)22-24(30)29(21-19-26(32)36-8-3)23(27(33)37-9-4)17-14-12-13-15-18-25(31)35-7-2/h23,34H,6-22H2,1-5H3.
What are the key properties of diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate?
diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate has a molecular weight of 529.72 g/mol, XLogP of 4.72, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-ethoxy-3-oxopropyl)-(3-hydroxy-3-methylnonanoyl)amino]nonanedioate is sourced from PubChem (CID 13176846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).