ethyl 2-[hexyl(prop-2-enoyl)amino]acetate

C13H23NO3 — CID 59029695

IUPACethyl 2-[hexyl(prop-2-enoyl)amino]acetate
SMILESC=CC(=O)N(CCCCCC)CC(=O)OCC
InChIInChI=1S/C13H23NO3/c1-4-7-8-9-10-14(12(15)5-2)11-13(16)17-6-3/h5H,2,4,6-11H2,1,3H3
InChIKeyDKLNWTNXDAILPU-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.14
Rot. Bonds9

About ethyl 2-[hexyl(prop-2-enoyl)amino]acetate

ethyl 2-[hexyl(prop-2-enoyl)amino]acetate (PubChem CID 59029695) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 2-[hexyl(prop-2-enoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[hexyl(prop-2-enoyl)amino]acetate
PubChem CID59029695
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 2-[hexyl(prop-2-enoyl)amino]acetate
SMILESC=CC(=O)N(CCCCCC)CC(=O)OCC
InChIInChI=1S/C13H23NO3/c1-4-7-8-9-10-14(12(15)5-2)11-13(16)17-6-3/h5H,2,4,6-11H2,1,3H3
InChIKeyDKLNWTNXDAILPU-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[hexyl(prop-2-enoyl)amino]acetate?
The IUPAC name of ethyl 2-[hexyl(prop-2-enoyl)amino]acetate (CID 59029695) is ethyl 2-[hexyl(prop-2-enoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[hexyl(prop-2-enoyl)amino]acetate?
The canonical SMILES for ethyl 2-[hexyl(prop-2-enoyl)amino]acetate is C=CC(=O)N(CCCCCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[hexyl(prop-2-enoyl)amino]acetate?
The InChIKey is DKLNWTNXDAILPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-7-8-9-10-14(12(15)5-2)11-13(16)17-6-3/h5H,2,4,6-11H2,1,3H3.
What are the key properties of ethyl 2-[hexyl(prop-2-enoyl)amino]acetate?
ethyl 2-[hexyl(prop-2-enoyl)amino]acetate has a molecular weight of 241.33 g/mol, XLogP of 2.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hexyl(prop-2-enoyl)amino]acetate is sourced from PubChem (CID 59029695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).