methyl 5,5-dimethyl-2H-furan-4-carboxylate

C8H12O3 — CID 125424313

IUPACmethyl 5,5-dimethyl-2H-furan-4-carboxylate
SMILESCOC(=O)C1=CCOC1(C)C
InChIInChI=1S/C8H12O3/c1-8(2)6(4-5-11-8)7(9)10-3/h4H,5H2,1-3H3
InChIKeyCPSPBOVDLCRBKP-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds1

About methyl 5,5-dimethyl-2H-furan-4-carboxylate

methyl 5,5-dimethyl-2H-furan-4-carboxylate (PubChem CID 125424313) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2H-furan-4-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2H-furan-4-carboxylate
PubChem CID125424313
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 5,5-dimethyl-2H-furan-4-carboxylate
SMILESCOC(=O)C1=CCOC1(C)C
InChIInChI=1S/C8H12O3/c1-8(2)6(4-5-11-8)7(9)10-3/h4H,5H2,1-3H3
InChIKeyCPSPBOVDLCRBKP-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-2H-furan-4-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-2H-furan-4-carboxylate (CID 125424313) is methyl 5,5-dimethyl-2H-furan-4-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-2H-furan-4-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-2H-furan-4-carboxylate is COC(=O)C1=CCOC1(C)C.
What is the InChIKey of methyl 5,5-dimethyl-2H-furan-4-carboxylate?
The InChIKey is CPSPBOVDLCRBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)6(4-5-11-8)7(9)10-3/h4H,5H2,1-3H3.
What are the key properties of methyl 5,5-dimethyl-2H-furan-4-carboxylate?
methyl 5,5-dimethyl-2H-furan-4-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2H-furan-4-carboxylate is sourced from PubChem (CID 125424313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).