ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate

C12H21NO3 — CID 15721839

IUPACethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate
SMILESCCCC(=O)/C(=C/NCC(=O)OCC)CC
InChIInChI=1S/C12H21NO3/c1-4-7-11(14)10(5-2)8-13-9-12(15)16-6-3/h8,13H,4-7,9H2,1-3H3/b10-8+
InChIKeyRQHKYBCQKYTVHJ-CSKARUKUSA-N
MW227.30 g/mol
LogP1.80
Rot. Bonds8

About ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate

ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate (PubChem CID 15721839) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate
PubChem CID15721839
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate
SMILESCCCC(=O)/C(=C/NCC(=O)OCC)CC
InChIInChI=1S/C12H21NO3/c1-4-7-11(14)10(5-2)8-13-9-12(15)16-6-3/h8,13H,4-7,9H2,1-3H3/b10-8+
InChIKeyRQHKYBCQKYTVHJ-CSKARUKUSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate (CID 15721839) is ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate is CCCC(=O)/C(=C/NCC(=O)OCC)CC.
What is the InChIKey of ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate?
The InChIKey is RQHKYBCQKYTVHJ-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-7-11(14)10(5-2)8-13-9-12(15)16-6-3/h8,13H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate?
ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate has a molecular weight of 227.30 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-ethyl-3-oxohex-1-enyl]amino]acetate is sourced from PubChem (CID 15721839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).