methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate

C12H20O5 — CID 11507016

IUPACmethyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CCC(=O)[C@@H]1CC(OC)OC
InChIInChI=1S/C12H20O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h8-9,12H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyFZZIXOLYBHSHFN-RKDXNWHRSA-N
MW244.29 g/mol
LogP1.15
Rot. Bonds6

About methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate

methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate (PubChem CID 11507016) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate
PubChem CID11507016
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate
SMILESCOC(=O)C[C@H]1CCC(=O)[C@@H]1CC(OC)OC
InChIInChI=1S/C12H20O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h8-9,12H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyFZZIXOLYBHSHFN-RKDXNWHRSA-N
XLogP1.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Hedione
CID 102861
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Methyl hexyl cyclopentanone carboxylate
CID 162249
Prohydrojasmon
CID 20056433
Propyl 3-oxo-2-pentylcyclopentaneacetate
CID 11184378
Cyclopentanecarboxylic acid, 3-oxo-2-pentyl-, methyl ester
CID 11275881
Methyl dihydrojasmonate, (+-)-trans-
CID 1738125
Methyl dihydrojasmonate, cis-(+)-
CID 1738122
Diethyl trans-4-oxocyclopentane-1,2-dicarboxylate
CID 26967534
rel-Methyl (1R,2S)-3-oxo-2-pentylcyclopentaneacetate
CID 1738127
Methyl 2-(2-methyl-3-oxocyclopentyl)acetate
CID 13716826
cis-4-Oxo-1,2-cyclopentanedicarboxylic acid diethyl ester
CID 26967535

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate (CID 11507016) is methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate is COC(=O)C[C@H]1CCC(=O)[C@@H]1CC(OC)OC.
What is the InChIKey of methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate?
The InChIKey is FZZIXOLYBHSHFN-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H20O5/c1-15-11(14)6-8-4-5-10(13)9(8)7-12(16-2)17-3/h8-9,12H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate?
methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate has a molecular weight of 244.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-(2,2-dimethoxyethyl)-3-oxocyclopentyl]acetate is sourced from PubChem (CID 11507016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).