trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate

C13H20O4 — CID 11601163

IUPACtrans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate
SMILESC=C[C@@H]1[C@@H](CC)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-9-10(6-2)13(9,11(14)16-7-3)12(15)17-8-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m1/s1
InChIKeyCOZJOTVNOZHMEM-NXEZZACHSA-N
MW240.30 g/mol
LogP1.94
Rot. Bonds6

About trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate

trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate (PubChem CID 11601163) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate
PubChem CID11601163
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nametrans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate
SMILESC=C[C@@H]1[C@@H](CC)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-9-10(6-2)13(9,11(14)16-7-3)12(15)17-8-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m1/s1
InChIKeyCOZJOTVNOZHMEM-NXEZZACHSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.94
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 trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate (CID 11601163) is trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate is C=C[C@@H]1[C@@H](CC)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate?
The InChIKey is COZJOTVNOZHMEM-NXEZZACHSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-9-10(6-2)13(9,11(14)16-7-3)12(15)17-8-4/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m1/s1.
What are the key properties of trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate?
trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,3R)-2-ethenyl-3-ethylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11601163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).