(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid

C9H12O6 — CID 125477792

IUPAC(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C(/COC(C)=O)C(=O)O
InChIInChI=1S/C9H12O6/c1-3-14-8(11)4-7(9(12)13)5-15-6(2)10/h4H,3,5H2,1-2H3,(H,12,13)/b7-4-
InChIKeyNZLWLYUNCYZBNS-DAXSKMNVSA-N
MW216.19 g/mol
LogP0.12
Rot. Bonds5

About (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid

(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid (PubChem CID 125477792) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid
PubChem CID125477792
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid
SMILESCCOC(=O)/C=C(/COC(C)=O)C(=O)O
InChIInChI=1S/C9H12O6/c1-3-14-8(11)4-7(9(12)13)5-15-6(2)10/h4H,3,5H2,1-2H3,(H,12,13)/b7-4-
InChIKeyNZLWLYUNCYZBNS-DAXSKMNVSA-N
XLogP0.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid 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 (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 4-acetyloxy-3-(methylamino)but-2-enoate
CID 173442900
ethanol;bis(ethyl 3-hydroxybut-2-enoate);titanium
CID 176729456
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
ethyl (Z)-4-amino-3-methylbut-2-enoate
CID 87890054
ethyl (Z)-4-bromo-3-methylbut-2-enoate
CID 10442996
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
ethyl (Z)-3-carbamoylhex-2-enoate
CID 139808766
azane;carbonic acid;ethyl acetate
CID 175094152

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid (CID 125477792) is (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid is CCOC(=O)/C=C(/COC(C)=O)C(=O)O.
What is the InChIKey of (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid?
The InChIKey is NZLWLYUNCYZBNS-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H12O6/c1-3-14-8(11)4-7(9(12)13)5-15-6(2)10/h4H,3,5H2,1-2H3,(H,12,13)/b7-4-.
What are the key properties of (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid?
(Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid has a molecular weight of 216.19 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(acetyloxymethyl)-4-ethoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 125477792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).