propan-2-yl 5-methylfuran-2-carboxylate

C9H12O3 — CID 60643123

IUPACpropan-2-yl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OC(C)C)o1
InChIInChI=1S/C9H12O3/c1-6(2)11-9(10)8-5-4-7(3)12-8/h4-6H,1-3H3
InChIKeyKQXGGFUATGUQMD-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.15
Rot. Bonds2

About propan-2-yl 5-methylfuran-2-carboxylate

propan-2-yl 5-methylfuran-2-carboxylate (PubChem CID 60643123) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is propan-2-yl 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methylfuran-2-carboxylate
PubChem CID60643123
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namepropan-2-yl 5-methylfuran-2-carboxylate
SMILESCc1ccc(C(=O)OC(C)C)o1
InChIInChI=1S/C9H12O3/c1-6(2)11-9(10)8-5-4-7(3)12-8/h4-6H,1-3H3
InChIKeyKQXGGFUATGUQMD-UHFFFAOYSA-N
XLogP2.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034256
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034197
5-O-(3,3-dimethylbutyl) 2-O-propan-2-yl furan-2,5-dicarboxylate
CID 174191694
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 29193764
propan-2-yl (2R)-2-hydroxy-2-(5-methylfuran-2-yl)acetate
CID 102354808
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 46794035
2,2-dichloro-1-(5-methylfuran-2-yl)ethanone
CID 116827193
(4-phenylphenyl) 5-methylfuran-2-carboxylate
CID 16552041
methane;propan-2-yl furan-2-carboxylate
CID 157166715
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 46824904

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methylfuran-2-carboxylate?
The IUPAC name of propan-2-yl 5-methylfuran-2-carboxylate (CID 60643123) is propan-2-yl 5-methylfuran-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-methylfuran-2-carboxylate?
The canonical SMILES for propan-2-yl 5-methylfuran-2-carboxylate is Cc1ccc(C(=O)OC(C)C)o1.
What is the InChIKey of propan-2-yl 5-methylfuran-2-carboxylate?
The InChIKey is KQXGGFUATGUQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)11-9(10)8-5-4-7(3)12-8/h4-6H,1-3H3.
What are the key properties of propan-2-yl 5-methylfuran-2-carboxylate?
propan-2-yl 5-methylfuran-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methylfuran-2-carboxylate is sourced from PubChem (CID 60643123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).