hexyl 2-[butoxycarbonyl(methyl)amino]acetate

C14H27NO4 — CID 91718495

IUPAChexyl 2-[butoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)OCCCC
InChIInChI=1S/C14H27NO4/c1-4-6-8-9-11-18-13(16)12-15(3)14(17)19-10-7-5-2/h4-12H2,1-3H3
InChIKeyQDAZBEMOSIZGHT-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.98
Rot. Bonds10

About hexyl 2-[butoxycarbonyl(methyl)amino]acetate

hexyl 2-[butoxycarbonyl(methyl)amino]acetate (PubChem CID 91718495) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is hexyl 2-[butoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Namehexyl 2-[butoxycarbonyl(methyl)amino]acetate
PubChem CID91718495
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Namehexyl 2-[butoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)OCCCC
InChIInChI=1S/C14H27NO4/c1-4-6-8-9-11-18-13(16)12-15(3)14(17)19-10-7-5-2/h4-12H2,1-3H3
InChIKeyQDAZBEMOSIZGHT-UHFFFAOYSA-N
XLogP2.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.98
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 hexyl 2-[butoxycarbonyl(methyl)amino]acetate?
The IUPAC name of hexyl 2-[butoxycarbonyl(methyl)amino]acetate (CID 91718495) is hexyl 2-[butoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for hexyl 2-[butoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for hexyl 2-[butoxycarbonyl(methyl)amino]acetate is CCCCCCOC(=O)CN(C)C(=O)OCCCC.
What is the InChIKey of hexyl 2-[butoxycarbonyl(methyl)amino]acetate?
The InChIKey is QDAZBEMOSIZGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-4-6-8-9-11-18-13(16)12-15(3)14(17)19-10-7-5-2/h4-12H2,1-3H3.
What are the key properties of hexyl 2-[butoxycarbonyl(methyl)amino]acetate?
hexyl 2-[butoxycarbonyl(methyl)amino]acetate has a molecular weight of 273.37 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[butoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91718495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).