(Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid

C8H15NO3 — CID 103230935

IUPAC(Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid
SMILESCOCCNC/C=C(/C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-7(8(10)11)3-4-9-5-6-12-2/h3,9H,4-6H2,1-2H3,(H,10,11)/b7-3-
InChIKeyBBQYWAIANUOFEU-CLTKARDFSA-N
MW173.21 g/mol
LogP0.25
Rot. Bonds6

About (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid

(Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid (PubChem CID 103230935) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid
PubChem CID103230935
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid
SMILESCOCCNC/C=C(/C)C(=O)O
InChIInChI=1S/C8H15NO3/c1-7(8(10)11)3-4-9-5-6-12-2/h3,9H,4-6H2,1-2H3,(H,10,11)/b7-3-
InChIKeyBBQYWAIANUOFEU-CLTKARDFSA-N
XLogP0.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.25
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 (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid (CID 103230935) is (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid is COCCNC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid?
The InChIKey is BBQYWAIANUOFEU-CLTKARDFSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(8(10)11)3-4-9-5-6-12-2/h3,9H,4-6H2,1-2H3,(H,10,11)/b7-3-.
What are the key properties of (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid?
(Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-methoxyethylamino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103230935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).