hexyl 2-[ethoxycarbonyl(methyl)amino]acetate

C12H23NO4 — CID 91709590

IUPAChexyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-6-7-8-9-17-11(14)10-13(3)12(15)16-5-2/h4-10H2,1-3H3
InChIKeySHHNWUGAOCTACQ-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.20
Rot. Bonds8

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

hexyl 2-[ethoxycarbonyl(methyl)amino]acetate (PubChem CID 91709590) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is hexyl 2-[ethoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Namehexyl 2-[ethoxycarbonyl(methyl)amino]acetate
PubChem CID91709590
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namehexyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-6-7-8-9-17-11(14)10-13(3)12(15)16-5-2/h4-10H2,1-3H3
InChIKeySHHNWUGAOCTACQ-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.20
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

CID 3042716
CID 3042716
CID 265106
CID 265106
CID 90476080
CID 90476080
CID 91366326
CID 91366326
CID 129820539
CID 129820539
CID 91703018
CID 91703018
CID 91703019
CID 91703019
CID 91703020
CID 91703020
CID 91703021
CID 91703021
CID 91703022
CID 91703022
CID 91703023
CID 91703023
CID 91703027
CID 91703027

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The IUPAC name of hexyl 2-[ethoxycarbonyl(methyl)amino]acetate (CID 91709590) is hexyl 2-[ethoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for hexyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for hexyl 2-[ethoxycarbonyl(methyl)amino]acetate is CCCCCCOC(=O)CN(C)C(=O)OCC.
What is the InChIKey of hexyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The InChIKey is SHHNWUGAOCTACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-6-7-8-9-17-11(14)10-13(3)12(15)16-5-2/h4-10H2,1-3H3.
What are the key properties of hexyl 2-[ethoxycarbonyl(methyl)amino]acetate?
hexyl 2-[ethoxycarbonyl(methyl)amino]acetate has a molecular weight of 245.32 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[ethoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91709590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).