1-(5-methylfuran-2-yl)butan-2-one

C9H12O2 — CID 54558739

IUPAC1-(5-methylfuran-2-yl)butan-2-one
SMILESCCC(=O)Cc1ccc(C)o1
InChIInChI=1S/C9H12O2/c1-3-8(10)6-9-5-4-7(2)11-9/h4-5H,3,6H2,1-2H3
InChIKeyZPAROSZTOGYLPX-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.11
Rot. Bonds3

About 1-(5-methylfuran-2-yl)butan-2-one

1-(5-methylfuran-2-yl)butan-2-one (PubChem CID 54558739) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(5-methylfuran-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(5-methylfuran-2-yl)butan-2-one
PubChem CID54558739
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(5-methylfuran-2-yl)butan-2-one
SMILESCCC(=O)Cc1ccc(C)o1
InChIInChI=1S/C9H12O2/c1-3-8(10)6-9-5-4-7(2)11-9/h4-5H,3,6H2,1-2H3
InChIKeyZPAROSZTOGYLPX-UHFFFAOYSA-N
XLogP2.11
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-2-yl)butan-2-one?
The IUPAC name of 1-(5-methylfuran-2-yl)butan-2-one (CID 54558739) is 1-(5-methylfuran-2-yl)butan-2-one.
What is the SMILES notation for 1-(5-methylfuran-2-yl)butan-2-one?
The canonical SMILES for 1-(5-methylfuran-2-yl)butan-2-one is CCC(=O)Cc1ccc(C)o1.
What is the InChIKey of 1-(5-methylfuran-2-yl)butan-2-one?
The InChIKey is ZPAROSZTOGYLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-8(10)6-9-5-4-7(2)11-9/h4-5H,3,6H2,1-2H3.
What are the key properties of 1-(5-methylfuran-2-yl)butan-2-one?
1-(5-methylfuran-2-yl)butan-2-one has a molecular weight of 152.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-2-yl)butan-2-one is sourced from PubChem (CID 54558739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).