ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate

C12H19NO4 — CID 132537553

IUPACethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C(=C/C(C)C)C(C)=O
InChIInChI=1S/C12H19NO4/c1-5-17-11(15)7-13-12(16)10(9(4)14)6-8(2)3/h6,8H,5,7H2,1-4H3,(H,13,16)/b10-6+
InChIKeyOVGKAPXQOLJGDL-UXBLZVDNSA-N
MW241.29 g/mol
LogP0.84
Rot. Bonds6

About ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate

ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate (PubChem CID 132537553) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate
PubChem CID132537553
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C(=C/C(C)C)C(C)=O
InChIInChI=1S/C12H19NO4/c1-5-17-11(15)7-13-12(16)10(9(4)14)6-8(2)3/h6,8H,5,7H2,1-4H3,(H,13,16)/b10-6+
InChIKeyOVGKAPXQOLJGDL-UXBLZVDNSA-N
XLogP0.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate (CID 132537553) is ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C(=C/C(C)C)C(C)=O.
What is the InChIKey of ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate?
The InChIKey is OVGKAPXQOLJGDL-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-17-11(15)7-13-12(16)10(9(4)14)6-8(2)3/h6,8H,5,7H2,1-4H3,(H,13,16)/b10-6+.
What are the key properties of ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate?
ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate has a molecular weight of 241.29 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate is sourced from PubChem (CID 132537553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).