dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate

C11H16O5 — CID 15367223

IUPACdimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)OC1C(=O)OC
InChIInChI=1S/C11H16O5/c1-6-7(9(12)14-4)8(10(13)15-5)16-11(6,2)3/h8H,1-5H3
InChIKeyZJWCNGVBCCZSLV-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds2

About dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate

dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate (PubChem CID 15367223) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate
PubChem CID15367223
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C(C)(C)OC1C(=O)OC
InChIInChI=1S/C11H16O5/c1-6-7(9(12)14-4)8(10(13)15-5)16-11(6,2)3/h8H,1-5H3
InChIKeyZJWCNGVBCCZSLV-UHFFFAOYSA-N
XLogP0.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate?
The IUPAC name of dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate (CID 15367223) is dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate is COC(=O)C1=C(C)C(C)(C)OC1C(=O)OC.
What is the InChIKey of dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate?
The InChIKey is ZJWCNGVBCCZSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-6-7(9(12)14-4)8(10(13)15-5)16-11(6,2)3/h8H,1-5H3.
What are the key properties of dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate?
dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5,5-trimethyl-2H-furan-2,3-dicarboxylate is sourced from PubChem (CID 15367223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).