dimethyl 2-acetamidononanedioate

C13H23NO5 — CID 71387450

IUPACdimethyl 2-acetamidononanedioate
SMILESCOC(=O)CCCCCCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C13H23NO5/c1-10(15)14-11(13(17)19-3)8-6-4-5-7-9-12(16)18-2/h11H,4-9H2,1-3H3,(H,14,15)
InChIKeySIYAQCLTDWRWAY-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.18
Rot. Bonds9

About dimethyl 2-acetamidononanedioate

dimethyl 2-acetamidononanedioate (PubChem CID 71387450) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is dimethyl 2-acetamidononanedioate.

Molecular Properties

Compound Namedimethyl 2-acetamidononanedioate
PubChem CID71387450
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namedimethyl 2-acetamidononanedioate
SMILESCOC(=O)CCCCCCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C13H23NO5/c1-10(15)14-11(13(17)19-3)8-6-4-5-7-9-12(16)18-2/h11H,4-9H2,1-3H3,(H,14,15)
InChIKeySIYAQCLTDWRWAY-UHFFFAOYSA-N
XLogP1.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
CID 10537484
methyl 2-acetamidooctanoate
CID 6429509
dimethyl 2-methylnonanedioate
CID 560319
CID 157010257
CID 157010257
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
dimethyl (2S)-2-acetamido-6-oxoheptanedioate
CID 15289008
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetamidononanedioate?
The IUPAC name of dimethyl 2-acetamidononanedioate (CID 71387450) is dimethyl 2-acetamidononanedioate.
What is the SMILES notation for dimethyl 2-acetamidononanedioate?
The canonical SMILES for dimethyl 2-acetamidononanedioate is COC(=O)CCCCCCC(NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetamidononanedioate?
The InChIKey is SIYAQCLTDWRWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-10(15)14-11(13(17)19-3)8-6-4-5-7-9-12(16)18-2/h11H,4-9H2,1-3H3,(H,14,15).
What are the key properties of dimethyl 2-acetamidononanedioate?
dimethyl 2-acetamidononanedioate has a molecular weight of 273.33 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetamidononanedioate is sourced from PubChem (CID 71387450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).