diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate

C13H20O5 — CID 558349

IUPACdiethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1C1CCCO1
InChIInChI=1S/C13H20O5/c1-3-16-11(14)13(12(15)17-4-2)8-9(13)10-6-5-7-18-10/h9-10H,3-8H2,1-2H3
InChIKeyKNBVYQIVTCVBIY-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.30
Rot. Bonds5

About diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate

diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate (PubChem CID 558349) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate
PubChem CID558349
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1C1CCCO1
InChIInChI=1S/C13H20O5/c1-3-16-11(14)13(12(15)17-4-2)8-9(13)10-6-5-7-18-10/h9-10H,3-8H2,1-2H3
InChIKeyKNBVYQIVTCVBIY-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-(3-methoxy-1,2,2-trimethylcyclopentyl)propanedioate
CID 3936007
Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11703603
dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate
CID 11708429
Ethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14196489
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444
1-Ethoxycarbonyl-4,6-dimethyl-3-oxabicyclo[3.1.0]-hexan-2-one
CID 14764262
(+/-)-tert-Butyl 2-(5-oxotetrahydrofuran-2-yl)cyclopropanecarboxylate
CID 49831088
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102198782
dimethyl (3S)-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1,1-dicarboxylate
CID 102316435
Diethyl 2-(1-hydroxycyclohexyl)cyclopropane-1,1-dicarboxylate
CID 129742310
Dipropyl 2-(1-hydroxycyclohexyl)cyclopropane-1,1-dicarboxylate
CID 129742501

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate (CID 558349) is diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC1C1CCCO1.
What is the InChIKey of diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate?
The InChIKey is KNBVYQIVTCVBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-3-16-11(14)13(12(15)17-4-2)8-9(13)10-6-5-7-18-10/h9-10H,3-8H2,1-2H3.
What are the key properties of diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate?
diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(oxolan-2-yl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 558349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).