cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate

C13H20O3 — CID 11075059

IUPACcis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
SMILESC=C(C)C[C@]1(C(=O)OCC)C(=O)CC[C@H]1C
InChIInChI=1S/C13H20O3/c1-5-16-12(15)13(8-9(2)3)10(4)6-7-11(13)14/h10H,2,5-8H2,1,3-4H3/t10-,13-/m1/s1
InChIKeyUYLGIBZVTLXSKX-ZWNOBZJWSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds4

About cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate

cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate (PubChem CID 11075059) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
PubChem CID11075059
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namecis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
SMILESC=C(C)C[C@]1(C(=O)OCC)C(=O)CC[C@H]1C
InChIInChI=1S/C13H20O3/c1-5-16-12(15)13(8-9(2)3)10(4)6-7-11(13)14/h10H,2,5-8H2,1,3-4H3/t10-,13-/m1/s1
InChIKeyUYLGIBZVTLXSKX-ZWNOBZJWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate (CID 11075059) is cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate is C=C(C)C[C@]1(C(=O)OCC)C(=O)CC[C@H]1C.
What is the InChIKey of cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate?
The InChIKey is UYLGIBZVTLXSKX-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-16-12(15)13(8-9(2)3)10(4)6-7-11(13)14/h10H,2,5-8H2,1,3-4H3/t10-,13-/m1/s1.
What are the key properties of cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate?
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11075059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).