methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate

C12H18O4 — CID 5355187

IUPACmethyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)/C=C1/CCCCC1(C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-12(11(14)16-3)7-5-4-6-9(12)8-10(13)15-2/h8H,4-7H2,1-3H3/b9-8-
InChIKeyOTDLYYXSXCTALE-HJWRWDBZSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds2

About methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate

methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate (PubChem CID 5355187) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate
PubChem CID5355187
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)/C=C1/CCCCC1(C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-12(11(14)16-3)7-5-4-6-9(12)8-10(13)15-2/h8H,4-7H2,1-3H3/b9-8-
InChIKeyOTDLYYXSXCTALE-HJWRWDBZSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
methyl (3S,4Z)-4-(fluoromethylidene)-3-methylpiperidine-3-carboxylate
CID 178101314
cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
CID 135036834
methyl (2Z)-2-(oxepan-2-ylidene)acetate
CID 13430116
methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
CID 92978930
methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 11437571
methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate
CID 177487742
dimethyl (2E)-2-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 102051620
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852
methyl 2-(1,1-dioxothian-4-ylidene)acetate
CID 79025898

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate (CID 5355187) is methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate is COC(=O)/C=C1/CCCCC1(C)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate?
The InChIKey is OTDLYYXSXCTALE-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(11(14)16-3)7-5-4-6-9(12)8-10(13)15-2/h8H,4-7H2,1-3H3/b9-8-.
What are the key properties of methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate?
methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 5355187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).