dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate

C12H18O4 — CID 11148842

IUPACdimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(CCCC[C@@H]1C=C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-9-7-5-6-8-12(9,10(13)15-2)11(14)16-3/h4,9H,1,5-8H2,2-3H3/t9-/m0/s1
InChIKeyDOOUNNGHGFDUSS-VIFPVBQESA-N
MW226.27 g/mol
LogP2.60
Rot. Bonds5

About dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate

dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate (PubChem CID 11148842) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate
PubChem CID11148842
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate
SMILESCOC(=O)C1(CCCC[C@@H]1C=C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-9-7-5-6-8-12(9,10(13)15-2)11(14)16-3/h4,9H,1,5-8H2,2-3H3/t9-/m0/s1
InChIKeyDOOUNNGHGFDUSS-VIFPVBQESA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity279

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate (CID 11148842) is dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate is COC(=O)C1(CCCC[C@@H]1C=C)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate?
The InChIKey is DOOUNNGHGFDUSS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18O4/c1-4-9-7-5-6-8-12(9,10(13)15-2)11(14)16-3/h4,9H,1,5-8H2,2-3H3/t9-/m0/s1.
What are the key properties of dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate?
dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-ethenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 11148842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).