methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate

C10H14O5 — CID 101211327

IUPACmethyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate
SMILESCOC(=O)/C(CCC=O)=C(/C)OC(C)=O
InChIInChI=1S/C10H14O5/c1-7(15-8(2)12)9(5-4-6-11)10(13)14-3/h6H,4-5H2,1-3H3/b9-7-
InChIKeyLJNKOJOYDOGZMZ-CLFYSBASSA-N
MW214.22 g/mol
LogP0.98
Rot. Bonds5

About methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate

methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate (PubChem CID 101211327) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate
PubChem CID101211327
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate
SMILESCOC(=O)/C(CCC=O)=C(/C)OC(C)=O
InChIInChI=1S/C10H14O5/c1-7(15-8(2)12)9(5-4-6-11)10(13)14-3/h6H,4-5H2,1-3H3/b9-7-
InChIKeyLJNKOJOYDOGZMZ-CLFYSBASSA-N
XLogP0.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate 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 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Methyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 14089449
Ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-2h-pyran-5-carboxylate
CID 223384
diethyl 2,4,6-trimethyl-4H-pyran-3,5-dicarboxylate
CID 19086098
ethyl (E)-3-methoxy-2-methyl-6-oxohex-2-enoate
CID 10750532
methyl 5-acetyloxy-3-(2-oxoethyl)-3,6-dihydro-2H-pyran-4-carboxylate
CID 11299486
2-[6-Oxo-tetrahydro-pyran-(2e)-ylidene]-propionic acid ethyl ester
CID 13047924
CID 134866835
CID 134866835
Methyl 2-acetyloxy-4,5-dimethylcyclohexa-1,4-diene-1-carboxylate
CID 135038199
[(1Z)-1-[2-oxo-4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 138982628
methyl 6-ethyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 54191704

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate?
The IUPAC name of methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate (CID 101211327) is methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate.
What is the SMILES notation for methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate?
The canonical SMILES for methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate is COC(=O)/C(CCC=O)=C(/C)OC(C)=O.
What is the InChIKey of methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate?
The InChIKey is LJNKOJOYDOGZMZ-CLFYSBASSA-N. The full InChI is InChI=1S/C10H14O5/c1-7(15-8(2)12)9(5-4-6-11)10(13)14-3/h6H,4-5H2,1-3H3/b9-7-.
What are the key properties of methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate?
methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate has a molecular weight of 214.22 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxopentanoate is sourced from PubChem (CID 101211327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).