hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate

C13H23NO4 — CID 91703066

IUPAChexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)OCCCCCC
InChIInChI=1S/C13H23NO4/c1-5-7-8-9-10-18-12(15)11(3)14(4)13(16)17-6-2/h6,11H,2,5,7-10H2,1,3-4H3
InChIKeyMRLXPDBXNZOTAQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.71
Rot. Bonds8

About hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate

hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate (PubChem CID 91703066) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namehexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
PubChem CID91703066
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namehexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)OCCCCCC
InChIInChI=1S/C13H23NO4/c1-5-7-8-9-10-18-12(15)11(3)14(4)13(16)17-6-2/h6,11H,2,5,7-10H2,1,3-4H3
InChIKeyMRLXPDBXNZOTAQ-UHFFFAOYSA-N
XLogP2.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Glycine, N-methyl-N-methoxycarbonyl-, hexyl ester
CID 91703030
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, butyl ester
CID 91703065
Glycine, N-methyl-N-ethoxycarbonyl-, hexyl ester
CID 91709590
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, heptyl ester
CID 91713174
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, octyl ester
CID 91713199
DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, nonyl ester
CID 91713200
Glycine, N-methyl-n-propoxycarbonyl-, hexyl ester
CID 91714217
Glycine, N-methyl-n-butoxycarbonyl-, hexyl ester
CID 91718495
DL-Alanine, N-methyl-N-(byt-2-yn-1-yloxycarbonyl)-, hexyl ester
CID 91721414
DL-Alanine, N-methyl-N-(byt-3-en-1-yloxycarbonyl)-, hexyl ester
CID 91722417
DL-Alanine, N-methyl-N-hexyloxycarbonyl-, isobutyl ester
CID 91729773
DL-Alanine, N-methyl-N-hexyloxycarbonyl-, pentyl ester
CID 91729774

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate (CID 91703066) is hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate is C=COC(=O)N(C)C(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
The InChIKey is MRLXPDBXNZOTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-7-8-9-10-18-12(15)11(3)14(4)13(16)17-6-2/h6,11H,2,5,7-10H2,1,3-4H3.
What are the key properties of hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate?
hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate has a molecular weight of 257.33 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[ethenoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91703066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).