methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate

C12H16O4 — CID 10466192

IUPACmethyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
SMILESCOC(=O)/C=C1/CCCC/C1=C\C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)7-9-5-3-4-6-10(9)8-12(14)16-2/h7-8H,3-6H2,1-2H3/b9-7-,10-8+
InChIKeyJSWLIKQCQWNWON-FKJILZIQSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds2

About methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate

methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate (PubChem CID 10466192) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
PubChem CID10466192
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
SMILESCOC(=O)/C=C1/CCCC/C1=C\C(=O)OC
InChIInChI=1S/C12H16O4/c1-15-11(13)7-9-5-3-4-6-10(9)8-12(14)16-2/h7-8H,3-6H2,1-2H3/b9-7-,10-8+
InChIKeyJSWLIKQCQWNWON-FKJILZIQSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate (CID 10466192) is methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate is COC(=O)/C=C1/CCCC/C1=C\C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate?
The InChIKey is JSWLIKQCQWNWON-FKJILZIQSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(13)7-9-5-3-4-6-10(9)8-12(14)16-2/h7-8H,3-6H2,1-2H3/b9-7-,10-8+.
What are the key properties of methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate?
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate is sourced from PubChem (CID 10466192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).