trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate

C12H20O4 — CID 134844034

IUPACtrans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate
SMILESCCC[C@@H]1CC(=O)[C@](C)(O)C1C(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-6-8-7-9(13)12(3,15)10(8)11(14)16-5-2/h8,10,15H,4-7H2,1-3H3/t8-,10?,12+/m1/s1
InChIKeyOLWDVSRDRAKTDS-ZBIPGQCISA-N
MW228.29 g/mol
LogP1.31
Rot. Bonds4

About trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate

trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate (PubChem CID 134844034) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate
PubChem CID134844034
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate
SMILESCCC[C@@H]1CC(=O)[C@](C)(O)C1C(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-6-8-7-9(13)12(3,15)10(8)11(14)16-5-2/h8,10,15H,4-7H2,1-3H3/t8-,10?,12+/m1/s1
InChIKeyOLWDVSRDRAKTDS-ZBIPGQCISA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate (CID 134844034) is trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate is CCC[C@@H]1CC(=O)[C@](C)(O)C1C(=O)OCC.
What is the InChIKey of trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate?
The InChIKey is OLWDVSRDRAKTDS-ZBIPGQCISA-N. The full InChI is InChI=1S/C12H20O4/c1-4-6-8-7-9(13)12(3,15)10(8)11(14)16-5-2/h8,10,15H,4-7H2,1-3H3/t8-,10?,12+/m1/s1.
What are the key properties of trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate?
trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (2R,5R)-2-hydroxy-2-methyl-3-oxo-5-propylcyclopentane-1-carboxylate is sourced from PubChem (CID 134844034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).