2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid

C9H17NO3 — CID 103230957

IUPAC2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid
SMILESCCC(=CCNCCOC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-8(9(11)12)4-5-10-6-7-13-2/h4,10H,3,5-7H2,1-2H3,(H,11,12)
InChIKeyZKMIKSLFPRCVCW-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.64
Rot. Bonds7

About 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid

2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid (PubChem CID 103230957) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid
PubChem CID103230957
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid
SMILESCCC(=CCNCCOC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-8(9(11)12)4-5-10-6-7-13-2/h4,10H,3,5-7H2,1-2H3,(H,11,12)
InChIKeyZKMIKSLFPRCVCW-UHFFFAOYSA-N
XLogP0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
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 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid (CID 103230957) is 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid is CCC(=CCNCCOC)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid?
The InChIKey is ZKMIKSLFPRCVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-8(9(11)12)4-5-10-6-7-13-2/h4,10H,3,5-7H2,1-2H3,(H,11,12).
What are the key properties of 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid?
2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-methoxyethylamino)but-2-enoic acid is sourced from PubChem (CID 103230957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).