(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride

C8H13ClO4 — CID 88651089

IUPAC(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
SMILESCCOC(=O)/C(C)=C(\C)C(=O)O.Cl
InChIInChI=1S/C8H12O4.ClH/c1-4-12-8(11)6(3)5(2)7(9)10;/h4H2,1-3H3,(H,9,10);1H/b6-5+;
InChIKeyDSYCKIQIJMDQQM-IPZCTEOASA-N
MW208.64 g/mol
LogP1.39
Rot. Bonds3

About (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride

(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride (PubChem CID 88651089) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
PubChem CID88651089
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
SMILESCCOC(=O)/C(C)=C(\C)C(=O)O.Cl
InChIInChI=1S/C8H12O4.ClH/c1-4-12-8(11)6(3)5(2)7(9)10;/h4H2,1-3H3,(H,9,10);1H/b6-5+;
InChIKeyDSYCKIQIJMDQQM-IPZCTEOASA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride 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

(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid
CID 142694353
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl 2-oxo(213C)propanoate
CID 71309469
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;methane
CID 159235789
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
CID 159370772
CID 159370772
ethyl (Z)-3-methoxy-2-methyl-3-methylsulfanylprop-2-enoate
CID 10932242

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride (CID 88651089) is (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride is CCOC(=O)/C(C)=C(\C)C(=O)O.Cl.
What is the InChIKey of (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride?
The InChIKey is DSYCKIQIJMDQQM-IPZCTEOASA-N. The full InChI is InChI=1S/C8H12O4.ClH/c1-4-12-8(11)6(3)5(2)7(9)10;/h4H2,1-3H3,(H,9,10);1H/b6-5+;.
What are the key properties of (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride?
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride has a molecular weight of 208.64 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride is sourced from PubChem (CID 88651089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).