undecyl 2-[decoxycarbonyl(methyl)amino]propanoate

C26H51NO4 — CID 91737902

IUPACundecyl 2-[decoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C26H51NO4/c1-5-7-9-11-13-15-17-18-20-22-30-25(28)24(3)27(4)26(29)31-23-21-19-16-14-12-10-8-6-2/h24H,5-23H2,1-4H3
InChIKeyZNDVEBVFUKVAOK-UHFFFAOYSA-N
MW441.70 g/mol
LogP7.66
Rot. Bonds21

About undecyl 2-[decoxycarbonyl(methyl)amino]propanoate

undecyl 2-[decoxycarbonyl(methyl)amino]propanoate (PubChem CID 91737902) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is undecyl 2-[decoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameundecyl 2-[decoxycarbonyl(methyl)amino]propanoate
PubChem CID91737902
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Nameundecyl 2-[decoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C26H51NO4/c1-5-7-9-11-13-15-17-18-20-22-30-25(28)24(3)27(4)26(29)31-23-21-19-16-14-12-10-8-6-2/h24H,5-23H2,1-4H3
InChIKeyZNDVEBVFUKVAOK-UHFFFAOYSA-N
XLogP7.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91718545
tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725916
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
CID 91731593

Frequently Asked Questions

What is the IUPAC name of undecyl 2-[decoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of undecyl 2-[decoxycarbonyl(methyl)amino]propanoate (CID 91737902) is undecyl 2-[decoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for undecyl 2-[decoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for undecyl 2-[decoxycarbonyl(methyl)amino]propanoate is CCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCCCCCCC.
What is the InChIKey of undecyl 2-[decoxycarbonyl(methyl)amino]propanoate?
The InChIKey is ZNDVEBVFUKVAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-5-7-9-11-13-15-17-18-20-22-30-25(28)24(3)27(4)26(29)31-23-21-19-16-14-12-10-8-6-2/h24H,5-23H2,1-4H3.
What are the key properties of undecyl 2-[decoxycarbonyl(methyl)amino]propanoate?
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate has a molecular weight of 441.70 g/mol, XLogP of 7.66, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[decoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91737902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).