hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate

C22H43NO4 — CID 91709603

IUPAChexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(24)20-23(3)22(25)26-5-2/h4-20H2,1-3H3
InChIKeyXHUXETLDLGUTPW-UHFFFAOYSA-N
MW385.59 g/mol
LogP6.10
Rot. Bonds18

About hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate

hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate (PubChem CID 91709603) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Namehexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
PubChem CID91709603
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Namehexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(24)20-23(3)22(25)26-5-2/h4-20H2,1-3H3
InChIKeyXHUXETLDLGUTPW-UHFFFAOYSA-N
XLogP6.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.10
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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Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The IUPAC name of hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate (CID 91709603) is hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate is CCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC.
What is the InChIKey of hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The InChIKey is XHUXETLDLGUTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21(24)20-23(3)22(25)26-5-2/h4-20H2,1-3H3.
What are the key properties of hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate has a molecular weight of 385.59 g/mol, XLogP of 6.10, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[ethoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91709603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).