dimethyl 4-acetylcyclohexene-1,2-dicarboxylate

C12H16O5 — CID 154293402

IUPACdimethyl 4-acetylcyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(C(C)=O)CC1
InChIInChI=1S/C12H16O5/c1-7(13)8-4-5-9(11(14)16-2)10(6-8)12(15)17-3/h8H,4-6H2,1-3H3
InChIKeyDIUKRABMTSPDPU-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.02
Rot. Bonds3

About dimethyl 4-acetylcyclohexene-1,2-dicarboxylate

dimethyl 4-acetylcyclohexene-1,2-dicarboxylate (PubChem CID 154293402) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl 4-acetylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-acetylcyclohexene-1,2-dicarboxylate
PubChem CID154293402
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl 4-acetylcyclohexene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(C(C)=O)CC1
InChIInChI=1S/C12H16O5/c1-7(13)8-4-5-9(11(14)16-2)10(6-8)12(15)17-3/h8H,4-6H2,1-3H3
InChIKeyDIUKRABMTSPDPU-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
methyl (4S)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636133
methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702533
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702534
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636134
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045
methyl (4S)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971046
Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
Dimethyl 5-oxobicyclo[2.2.2]oct-2-ene-2,3-dicarboxylate
CID 390953
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
dimethyl (3aR,4S,8aR)-2-methyl-3-oxo-4,5,6,7,8,8a-hexahydro-3aH-azulene-1,4-dicarboxylate
CID 90662634

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-acetylcyclohexene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-acetylcyclohexene-1,2-dicarboxylate (CID 154293402) is dimethyl 4-acetylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-acetylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-acetylcyclohexene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC(C(C)=O)CC1.
What is the InChIKey of dimethyl 4-acetylcyclohexene-1,2-dicarboxylate?
The InChIKey is DIUKRABMTSPDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)8-4-5-9(11(14)16-2)10(6-8)12(15)17-3/h8H,4-6H2,1-3H3.
What are the key properties of dimethyl 4-acetylcyclohexene-1,2-dicarboxylate?
dimethyl 4-acetylcyclohexene-1,2-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-acetylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 154293402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).