dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate

C13H16O5 — CID 177248603

IUPACdimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate
SMILESCOC(=O)C1=COC(C2CCC2)C(C(=O)OC)=C1
InChIInChI=1S/C13H16O5/c1-16-12(14)9-6-10(13(15)17-2)11(18-7-9)8-4-3-5-8/h6-8,11H,3-5H2,1-2H3
InChIKeyCBIWEGLICJDRQN-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.34
Rot. Bonds3

About dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate

dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate (PubChem CID 177248603) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate
PubChem CID177248603
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate
SMILESCOC(=O)C1=COC(C2CCC2)C(C(=O)OC)=C1
InChIInChI=1S/C13H16O5/c1-16-12(14)9-6-10(13(15)17-2)11(18-7-9)8-4-3-5-8/h6-8,11H,3-5H2,1-2H3
InChIKeyCBIWEGLICJDRQN-UHFFFAOYSA-N
XLogP1.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate (CID 177248603) is dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate is COC(=O)C1=COC(C2CCC2)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate?
The InChIKey is CBIWEGLICJDRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-12(14)9-6-10(13(15)17-2)11(18-7-9)8-4-3-5-8/h6-8,11H,3-5H2,1-2H3.
What are the key properties of dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate?
dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclobutyl-2H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 177248603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).