(Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid

C8H15NO3 — CID 103254509

IUPAC(Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid
SMILESCCONC/C=C(/CC)C(=O)O
InChIInChI=1S/C8H15NO3/c1-3-7(8(10)11)5-6-9-12-4-2/h5,9H,3-4,6H2,1-2H3,(H,10,11)/b7-5-
InChIKeyYPKWBTLHSPCGSU-ALCCZGGFSA-N
MW173.21 g/mol
LogP0.95
Rot. Bonds6

About (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid

(Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid (PubChem CID 103254509) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid
PubChem CID103254509
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid
SMILESCCONC/C=C(/CC)C(=O)O
InChIInChI=1S/C8H15NO3/c1-3-7(8(10)11)5-6-9-12-4-2/h5,9H,3-4,6H2,1-2H3,(H,10,11)/b7-5-
InChIKeyYPKWBTLHSPCGSU-ALCCZGGFSA-N
XLogP0.95
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 ≤ 50.95
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid (CID 103254509) is (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid is CCONC/C=C(/CC)C(=O)O.
What is the InChIKey of (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid?
The InChIKey is YPKWBTLHSPCGSU-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-7(8(10)11)5-6-9-12-4-2/h5,9H,3-4,6H2,1-2H3,(H,10,11)/b7-5-.
What are the key properties of (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid?
(Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(ethoxyamino)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103254509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).