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

C11H18O4 — CID 134844033

IUPACethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@@H]1CC
InChIInChI=1S/C11H18O4/c1-4-7-8(10(13)15-5-2)6-11(3,14)9(7)12/h7-8,14H,4-6H2,1-3H3/t7-,8+,11+/m1/s1
InChIKeyNVQNYHHHHYRNLX-FYBVGQRMSA-N
MW214.26 g/mol
LogP0.92
Rot. Bonds3

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

ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate (PubChem CID 134844033) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
PubChem CID134844033
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@@H]1CC
InChIInChI=1S/C11H18O4/c1-4-7-8(10(13)15-5-2)6-11(3,14)9(7)12/h7-8,14H,4-6H2,1-3H3/t7-,8+,11+/m1/s1
InChIKeyNVQNYHHHHYRNLX-FYBVGQRMSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.92
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-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate (CID 134844033) is ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@](C)(O)C(=O)[C@@H]1CC.
What is the InChIKey of ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is NVQNYHHHHYRNLX-FYBVGQRMSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-8(10(13)15-5-2)6-11(3,14)9(7)12/h7-8,14H,4-6H2,1-3H3/t7-,8+,11+/m1/s1.
What are the key properties of ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate?
ethyl (1S,2R,4S)-2-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 0.92, 3 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-ethyl-4-hydroxy-4-methyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134844033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).