4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid

C8H13NO4 — CID 54374255

IUPAC4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)OCCN
InChIInChI=1S/C8H13NO4/c1-5(7(10)11)6(2)8(12)13-4-3-9/h3-4,9H2,1-2H3,(H,10,11)
InChIKeyUVJHQUNWQCQASL-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.09
Rot. Bonds4

About 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 54374255) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID54374255
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)OCCN
InChIInChI=1S/C8H13NO4/c1-5(7(10)11)6(2)8(12)13-4-3-9/h3-4,9H2,1-2H3,(H,10,11)
InChIKeyUVJHQUNWQCQASL-UHFFFAOYSA-N
XLogP-0.09
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 54374255) is 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)OCCN.
What is the InChIKey of 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is UVJHQUNWQCQASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(7(10)11)6(2)8(12)13-4-3-9/h3-4,9H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 54374255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).