hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate

C26H51NO4 — CID 91725916

IUPAChexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C26H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(28)23(2)27(6)25(29)31-22-26(3,4)5/h23H,7-22H2,1-6H3
InChIKeyBLFLXLOHMHUJLO-UHFFFAOYSA-N
MW441.70 g/mol
LogP7.51
Rot. Bonds18

About hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate

hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate (PubChem CID 91725916) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namehexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
PubChem CID91725916
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Namehexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C26H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(28)23(2)27(6)25(29)31-22-26(3,4)5/h23H,7-22H2,1-6H3
InChIKeyBLFLXLOHMHUJLO-UHFFFAOYSA-N
XLogP7.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.51
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
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725908
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate (CID 91725916) is hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate is CCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)(C)C.
What is the InChIKey of hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate?
The InChIKey is BLFLXLOHMHUJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(28)23(2)27(6)25(29)31-22-26(3,4)5/h23H,7-22H2,1-6H3.
What are the key properties of hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate?
hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate has a molecular weight of 441.70 g/mol, XLogP of 7.51, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91725916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).