ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate

C8H13NO3 — CID 135925535

IUPACethyl (Z)-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-QRLJIZSYSA-N
MW171.20 g/mol
LogP1.42
Rot. Bonds3

About ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate

ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate (PubChem CID 135925535) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate
PubChem CID135925535
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl (Z)-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-QRLJIZSYSA-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'}

Analyze ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-methyl-3-oxo-1,2-dihydropyrrole-4-carboxylate
CID 135418897
ethyl (2E)-2-acetyl-3-amino-4,4,4-trifluorobut-2-enoate
CID 135400355
Ethyl 2-acetyl-3-amino-4,4,4-trifluoro-2-butenoate
CID 135462738
Ethyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 135991315
Methyl 2-acetyl-3-amino-4,4,4-trifluoro-2-butenoate
CID 136380426
Ethyl 3-amino-2-propionyl-4,4,4-trifluorocrotonate
CID 136393650
Ethyl 2-butyryl-3-amino-4,4,4-trifluoro-2-butenoate
CID 136393651
Ethyl 4-ethoxy-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 149163547
(3E)-3-(1-aminoethylidene)oxolane-2,4-dione
CID 135408805
3-(1-Aminoethylidene)-5-methyloxolane-2,4-dione
CID 135726290
4-Ethyl 1-methyl 2-acetyl-3-aminobut-2-enedioate
CID 135403253
ethyl (Z)-4-cyano-2-ethanimidoyl-3-hydroxybut-2-enoate
CID 137234062

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate (CID 135925535) is ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate is [H]/N=C(C)/C(C(=O)OCC)=C(\C)O.
What is the InChIKey of ethyl (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate?
The InChIKey is RUBQPZODTWDTRT-QRLJIZSYSA-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 (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate?
ethyl (Z)-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 (Z)-2-ethanimidoyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 135925535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).