ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate

C13H22O6 — CID 134313212

IUPACethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1OC(COCCCCOC)CC1=O
InChIInChI=1S/C13H22O6/c1-3-18-13(15)12-11(14)8-10(19-12)9-17-7-5-4-6-16-2/h10,12H,3-9H2,1-2H3
InChIKeyUPYNMMNLGIBPMU-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.72
Rot. Bonds9

About ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate

ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate (PubChem CID 134313212) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate
PubChem CID134313212
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Nameethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1OC(COCCCCOC)CC1=O
InChIInChI=1S/C13H22O6/c1-3-18-13(15)12-11(14)8-10(19-12)9-17-7-5-4-6-16-2/h10,12H,3-9H2,1-2H3
InChIKeyUPYNMMNLGIBPMU-UHFFFAOYSA-N
XLogP0.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843
2-(4-methoxybutoxymethyl)oxirane
CID 58151519
ethyl (5R)-3-oxo-5-phenyloxolane-2-carboxylate
CID 15310447
(2R)-2-(3-methoxypropoxymethyl)oxirane
CID 130493223
ethyl 5-methoxypentanoate
CID 21476247
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176
ethyl 6-[2-(3-methoxypropoxy)ethoxy]hexanoate
CID 103176658
ethyl 4-formyl-3-oxooxolane-2-carboxylate
CID 175383878
2-[3-[2-(3-methoxypropoxy)ethoxy]propoxymethyl]oxirane
CID 101393644
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate?
The IUPAC name of ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate (CID 134313212) is ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate is CCOC(=O)C1OC(COCCCCOC)CC1=O.
What is the InChIKey of ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate?
The InChIKey is UPYNMMNLGIBPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-3-18-13(15)12-11(14)8-10(19-12)9-17-7-5-4-6-16-2/h10,12H,3-9H2,1-2H3.
What are the key properties of ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate?
ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate has a molecular weight of 274.31 g/mol, XLogP of 0.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate is sourced from PubChem (CID 134313212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).