ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate

C8H13NO3 — CID 135482579

IUPACethyl 2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(\C)C(C(=O)OCC)=C(C)O
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(5(2)9)6(3)10/h9-10H,4H2,1-3H3/b7-6?,9-5+
InChIKeyRUBQPZODTWDTRT-HQKNVXHPSA-N
MW171.20 g/mol
LogP1.42
Rot. Bonds3

About ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate

ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate (PubChem CID 135482579) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-ethanimidoyl-3-hydroxybut-2-enoate
PubChem CID135482579
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-ethanimidoyl-3-hydroxybut-2-enoate
SMILES[H]/N=C(\C)C(C(=O)OCC)=C(C)O
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(5(2)9)6(3)10/h9-10H,4H2,1-3H3/b7-6?,9-5+
InChIKeyRUBQPZODTWDTRT-HQKNVXHPSA-N
XLogP1.42
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate (CID 135482579) is ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate is [H]/N=C(\C)C(C(=O)OCC)=C(C)O.
What is the InChIKey of ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate?
The InChIKey is RUBQPZODTWDTRT-HQKNVXHPSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-12-8(11)7(5(2)9)6(3)10/h9-10H,4H2,1-3H3/b7-6?,9-5+.
What are the key properties of ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate?
ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate has a molecular weight of 171.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethanimidoyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 135482579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).