methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate

C12H20O3 — CID 54441543

IUPACmethyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
SMILESCCCC[C@H]1CC(=O)C[C@@H]1CC(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-9-6-11(13)7-10(9)8-12(14)15-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyWOLHVDCCOJEKFW-VHSXEESVSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate

methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate (PubChem CID 54441543) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
PubChem CID54441543
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate
SMILESCCCC[C@H]1CC(=O)C[C@@H]1CC(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-9-6-11(13)7-10(9)8-12(14)15-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyWOLHVDCCOJEKFW-VHSXEESVSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate (CID 54441543) is methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate is CCCC[C@H]1CC(=O)C[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate?
The InChIKey is WOLHVDCCOJEKFW-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-9-6-11(13)7-10(9)8-12(14)15-2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate?
methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetate is sourced from PubChem (CID 54441543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).