methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate

C14H16O3 — CID 142911838

IUPACmethyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
SMILESCOC(=O)C1=COC(C)(C)C1c1ccccc1
InChIInChI=1S/C14H16O3/c1-14(2)12(10-7-5-4-6-8-10)11(9-17-14)13(15)16-3/h4-9,12H,1-3H3
InChIKeyXAYQDIKPVICHFS-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.64
Rot. Bonds2

About methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate

methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate (PubChem CID 142911838) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
PubChem CID142911838
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate
SMILESCOC(=O)C1=COC(C)(C)C1c1ccccc1
InChIInChI=1S/C14H16O3/c1-14(2)12(10-7-5-4-6-8-10)11(9-17-14)13(15)16-3/h4-9,12H,1-3H3
InChIKeyXAYQDIKPVICHFS-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate (CID 142911838) is methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate is COC(=O)C1=COC(C)(C)C1c1ccccc1.
What is the InChIKey of methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate?
The InChIKey is XAYQDIKPVICHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2)12(10-7-5-4-6-8-10)11(9-17-14)13(15)16-3/h4-9,12H,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate?
methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-phenyl-3H-furan-4-carboxylate is sourced from PubChem (CID 142911838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).