dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate

C13H18O6 — CID 134980694

IUPACdimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC1C1CCC(=O)O1
InChIInChI=1S/C13H18O6/c1-17-11(15)13(12(16)18-2)7-3-4-8(13)9-5-6-10(14)19-9/h8-9H,3-7H2,1-2H3
InChIKeyYBHOVASJAFXWNW-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.82
Rot. Bonds3

About dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate

dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate (PubChem CID 134980694) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate
PubChem CID134980694
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namedimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCC1C1CCC(=O)O1
InChIInChI=1S/C13H18O6/c1-17-11(15)13(12(16)18-2)7-3-4-8(13)9-5-6-10(14)19-9/h8-9H,3-7H2,1-2H3
InChIKeyYBHOVASJAFXWNW-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-oxo-1-oxaspiro[4.4]nonane-3,4-dicarboxylate
CID 2836711
Dihydroisotenulin
CID 16745517
Dihydroergolide
CID 57403344
[(3S,3aS,6S,6aS,9aS,9bR)-3,6-dimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-9a-yl]methyl acetate
CID 21634227
Diethyl tetrahydrofurfurylmalonate
CID 3015896
Ethyl 2-oxo-3-pentyloxolane-3-carboxylate
CID 5045113
1,3-Dimethyl 2-((tetrahydro-2-furanyl)methyl)propanedioate
CID 15730339
2-Carboxy-5,7-dimethyl-4-octanolide
CID 131751113
(2R,3S)-4,4-dimethyl-2-octyl-5-oxooxolane-3-carboxylic acid
CID 44582398
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
(3R,3aR,6S,6aS,9aR,9bS)-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 162888817
diethyl 5-oxohexahydropentalene-2,2(1H)-dicarboxylate
CID 15647195

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate (CID 134980694) is dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCC1C1CCC(=O)O1.
What is the InChIKey of dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate?
The InChIKey is YBHOVASJAFXWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-17-11(15)13(12(16)18-2)7-3-4-8(13)9-5-6-10(14)19-9/h8-9H,3-7H2,1-2H3.
What are the key properties of dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate?
dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-oxooxolan-2-yl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134980694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).