dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate

C12H16O4 — CID 134979561

IUPACdimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC(C)=C(C)C[C@H]1C(=O)OC
InChIInChI=1S/C12H16O4/c1-7-5-9(11(13)15-3)10(6-8(7)2)12(14)16-4/h5,10H,6H2,1-4H3/t10-/m1/s1
InChIKeyPAOHNYCIFQBRBU-SNVBAGLBSA-N
MW224.26 g/mol
LogP1.62
Rot. Bonds2

About dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate

dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate (PubChem CID 134979561) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
PubChem CID134979561
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namedimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=CC(C)=C(C)C[C@H]1C(=O)OC
InChIInChI=1S/C12H16O4/c1-7-5-9(11(13)15-3)10(6-8(7)2)12(14)16-4/h5,10H,6H2,1-4H3/t10-/m1/s1
InChIKeyPAOHNYCIFQBRBU-SNVBAGLBSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate (CID 134979561) is dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate is COC(=O)C1=CC(C)=C(C)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate?
The InChIKey is PAOHNYCIFQBRBU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-5-9(11(13)15-3)10(6-8(7)2)12(14)16-4/h5,10H,6H2,1-4H3/t10-/m1/s1.
What are the key properties of dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate?
dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R)-4,5-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 134979561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).