dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate

C12H18O4 — CID 3271327

IUPACdimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C)=C(C)CC1C(=O)OC
InChIInChI=1S/C12H18O4/c1-7-5-9(11(13)15-3)10(6-8(7)2)12(14)16-4/h9-10H,5-6H2,1-4H3
InChIKeyDRIHIJXHHLHRAL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate

dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 3271327) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID3271327
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)C1CC(C)=C(C)CC1C(=O)OC
InChIInChI=1S/C12H18O4/c1-7-5-9(11(13)15-3)10(6-8(7)2)12(14)16-4/h9-10H,5-6H2,1-4H3
InChIKeyDRIHIJXHHLHRAL-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 10571167
1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 130648203
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
tetramethyl 9-(chloromethyl)-10-methyl-1,2,3,4,5,6,7,8-octahydroanthracene-2,3,6,7-tetracarboxylate
CID 2753099
tetramethyl 11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 14784377
tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 10691288
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
trimethyl (1S,2R)-3-methylcyclopent-3-ene-1,2,4-tricarboxylate
CID 135039154

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate (CID 3271327) is dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate is COC(=O)C1CC(C)=C(C)CC1C(=O)OC.
What is the InChIKey of dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is DRIHIJXHHLHRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-5-9(11(13)15-3)10(6-8(7)2)12(14)16-4/h9-10H,5-6H2,1-4H3.
What are the key properties of dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 3271327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).