ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate

C12H20O4 — CID 154717566

IUPACethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@](O)(CC)C(=O)[C@@H]1CC
InChIInChI=1S/C12H20O4/c1-4-8-9(11(14)16-6-3)7-12(15,5-2)10(8)13/h8-9,15H,4-7H2,1-3H3/t8-,9+,12+/m1/s1
InChIKeyVMGSGQWPGOIWMT-PTRXPTGYSA-N
MW228.29 g/mol
LogP1.31
Rot. Bonds4

About ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate

ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate (PubChem CID 154717566) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate
PubChem CID154717566
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@](O)(CC)C(=O)[C@@H]1CC
InChIInChI=1S/C12H20O4/c1-4-8-9(11(14)16-6-3)7-12(15,5-2)10(8)13/h8-9,15H,4-7H2,1-3H3/t8-,9+,12+/m1/s1
InChIKeyVMGSGQWPGOIWMT-PTRXPTGYSA-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 ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate (CID 154717566) is ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@@](O)(CC)C(=O)[C@@H]1CC.
What is the InChIKey of ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate?
The InChIKey is VMGSGQWPGOIWMT-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-8-9(11(14)16-6-3)7-12(15,5-2)10(8)13/h8-9,15H,4-7H2,1-3H3/t8-,9+,12+/m1/s1.
What are the key properties of ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate?
ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-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 ethyl (1S,2R,4S)-2,4-diethyl-4-hydroxy-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 154717566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).