2-methylpropyl furan-2-carboxylate

C9H12O3 — CID 565211

IUPAC2-methylpropyl furan-2-carboxylate
SMILESCC(C)COC(=O)c1ccco1
InChIInChI=1S/C9H12O3/c1-7(2)6-12-9(10)8-4-3-5-11-8/h3-5,7H,6H2,1-2H3
InChIKeyHREPSLLONKRVKD-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.09
Rot. Bonds3

About 2-methylpropyl furan-2-carboxylate

2-methylpropyl furan-2-carboxylate (PubChem CID 565211) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-methylpropyl furan-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl furan-2-carboxylate
PubChem CID565211
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-methylpropyl furan-2-carboxylate
SMILESCC(C)COC(=O)c1ccco1
InChIInChI=1S/C9H12O3/c1-7(2)6-12-9(10)8-4-3-5-11-8/h3-5,7H,6H2,1-2H3
InChIKeyHREPSLLONKRVKD-UHFFFAOYSA-N
XLogP2.09
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl furan-2-carboxylate?
The IUPAC name of 2-methylpropyl furan-2-carboxylate (CID 565211) is 2-methylpropyl furan-2-carboxylate.
What is the SMILES notation for 2-methylpropyl furan-2-carboxylate?
The canonical SMILES for 2-methylpropyl furan-2-carboxylate is CC(C)COC(=O)c1ccco1.
What is the InChIKey of 2-methylpropyl furan-2-carboxylate?
The InChIKey is HREPSLLONKRVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(2)6-12-9(10)8-4-3-5-11-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl furan-2-carboxylate?
2-methylpropyl furan-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl furan-2-carboxylate is sourced from PubChem (CID 565211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).