furan-3-ylmethyl 2-methylpropanoate

C9H12O3 — CID 171935622

IUPACfuran-3-ylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccoc1
InChIInChI=1S/C9H12O3/c1-7(2)9(10)12-6-8-3-4-11-5-8/h3-5,7H,6H2,1-2H3
InChIKeyMTCDECMOAFMAOC-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.98
Rot. Bonds3

About furan-3-ylmethyl 2-methylpropanoate

furan-3-ylmethyl 2-methylpropanoate (PubChem CID 171935622) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is furan-3-ylmethyl 2-methylpropanoate.

Molecular Properties

Compound Namefuran-3-ylmethyl 2-methylpropanoate
PubChem CID171935622
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namefuran-3-ylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCc1ccoc1
InChIInChI=1S/C9H12O3/c1-7(2)9(10)12-6-8-3-4-11-5-8/h3-5,7H,6H2,1-2H3
InChIKeyMTCDECMOAFMAOC-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of furan-3-ylmethyl 2-methylpropanoate?
The IUPAC name of furan-3-ylmethyl 2-methylpropanoate (CID 171935622) is furan-3-ylmethyl 2-methylpropanoate.
What is the SMILES notation for furan-3-ylmethyl 2-methylpropanoate?
The canonical SMILES for furan-3-ylmethyl 2-methylpropanoate is CC(C)C(=O)OCc1ccoc1.
What is the InChIKey of furan-3-ylmethyl 2-methylpropanoate?
The InChIKey is MTCDECMOAFMAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(2)9(10)12-6-8-3-4-11-5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of furan-3-ylmethyl 2-methylpropanoate?
furan-3-ylmethyl 2-methylpropanoate has a molecular weight of 168.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-ylmethyl 2-methylpropanoate is sourced from PubChem (CID 171935622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).