cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C17H28O5 — CID 57261874

IUPACcis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C(=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)OCC
InChIInChI=1S/C17H28O5/c1-8-20-12(14(18)21-9-2)10-11-13(17(11,6)7)15(19)22-16(3,4)5/h10-11,13H,8-9H2,1-7H3/t11-,13+/m1/s1
InChIKeyLOHCYDRKYSPJID-YPMHNXCESA-N
MW312.41 g/mol
LogP3.08
Rot. Bonds6

About cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57261874) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57261874
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namecis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C(=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)OCC
InChIInChI=1S/C17H28O5/c1-8-20-12(14(18)21-9-2)10-11-13(17(11,6)7)15(19)22-16(3,4)5/h10-11,13H,8-9H2,1-7H3/t11-,13+/m1/s1
InChIKeyLOHCYDRKYSPJID-YPMHNXCESA-N
XLogP3.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 57261874) is cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C(=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C)OCC.
What is the InChIKey of cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LOHCYDRKYSPJID-YPMHNXCESA-N. The full InChI is InChI=1S/C17H28O5/c1-8-20-12(14(18)21-9-2)10-11-13(17(11,6)7)15(19)22-16(3,4)5/h10-11,13H,8-9H2,1-7H3/t11-,13+/m1/s1.
What are the key properties of cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3R)-3-(2,3-diethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57261874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).