undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate

C21H39NO3 — CID 91692162

IUPACundecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-14-17-25-20(23)18-22(2)21(24)19-15-12-11-13-16-19/h19H,3-18H2,1-2H3
InChIKeyZXOBAQUKAIDUET-UHFFFAOYSA-N
MW353.55 g/mol
LogP5.10
Rot. Bonds13

About undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate

undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate (PubChem CID 91692162) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameundecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
PubChem CID91692162
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nameundecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-14-17-25-20(23)18-22(2)21(24)19-15-12-11-13-16-19/h19H,3-18H2,1-2H3
InChIKeyZXOBAQUKAIDUET-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The IUPAC name of undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate (CID 91692162) is undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate.
What is the SMILES notation for undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The canonical SMILES for undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate is CCCCCCCCCCCOC(=O)CN(C)C(=O)C1CCCCC1.
What is the InChIKey of undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
The InChIKey is ZXOBAQUKAIDUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-14-17-25-20(23)18-22(2)21(24)19-15-12-11-13-16-19/h19H,3-18H2,1-2H3.
What are the key properties of undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate?
undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate has a molecular weight of 353.55 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[cyclohexanecarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91692162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).