methyl 2,2,5-trimethyl-3H-furan-4-carboxylate

C9H14O3 — CID 12838708

IUPACmethyl 2,2,5-trimethyl-3H-furan-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)(C)C1
InChIInChI=1S/C9H14O3/c1-6-7(8(10)11-4)5-9(2,3)12-6/h5H2,1-4H3
InChIKeyPEFNYEDCYSGCFA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds1

About methyl 2,2,5-trimethyl-3H-furan-4-carboxylate

methyl 2,2,5-trimethyl-3H-furan-4-carboxylate (PubChem CID 12838708) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2,2,5-trimethyl-3H-furan-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,2,5-trimethyl-3H-furan-4-carboxylate
PubChem CID12838708
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2,2,5-trimethyl-3H-furan-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)(C)C1
InChIInChI=1S/C9H14O3/c1-6-7(8(10)11-4)5-9(2,3)12-6/h5H2,1-4H3
InChIKeyPEFNYEDCYSGCFA-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,5-trimethyl-3H-furan-4-carboxylate?
The IUPAC name of methyl 2,2,5-trimethyl-3H-furan-4-carboxylate (CID 12838708) is methyl 2,2,5-trimethyl-3H-furan-4-carboxylate.
What is the SMILES notation for methyl 2,2,5-trimethyl-3H-furan-4-carboxylate?
The canonical SMILES for methyl 2,2,5-trimethyl-3H-furan-4-carboxylate is COC(=O)C1=C(C)OC(C)(C)C1.
What is the InChIKey of methyl 2,2,5-trimethyl-3H-furan-4-carboxylate?
The InChIKey is PEFNYEDCYSGCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-7(8(10)11-4)5-9(2,3)12-6/h5H2,1-4H3.
What are the key properties of methyl 2,2,5-trimethyl-3H-furan-4-carboxylate?
methyl 2,2,5-trimethyl-3H-furan-4-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,5-trimethyl-3H-furan-4-carboxylate is sourced from PubChem (CID 12838708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).