dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate

C12H18O4 — CID 2767837

IUPACdimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=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/t9-,10-/m1/s1
InChIKeyDRIHIJXHHLHRAL-NXEZZACHSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds2

About dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate

dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 2767837) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID2767837
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=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/t9-,10-/m1/s1
InChIKeyDRIHIJXHHLHRAL-NXEZZACHSA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate (CID 2767837) is dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is DRIHIJXHHLHRAL-NXEZZACHSA-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/t9-,10-/m1/s1.
What are the key properties of dimethyl (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1R,2R)-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 (1R,2R)-4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 2767837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).