4-butan-2-yl-2-methyl-2H-furan-5-one

C9H14O2 — CID 11744843

IUPAC4-butan-2-yl-2-methyl-2H-furan-5-one
SMILESCCC(C)C1=CC(C)OC1=O
InChIInChI=1S/C9H14O2/c1-4-6(2)8-5-7(3)11-9(8)10/h5-7H,4H2,1-3H3
InChIKeyZJNQKFRCWFFZCP-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds2

About 4-butan-2-yl-2-methyl-2H-furan-5-one

4-butan-2-yl-2-methyl-2H-furan-5-one (PubChem CID 11744843) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-butan-2-yl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-butan-2-yl-2-methyl-2H-furan-5-one
PubChem CID11744843
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-butan-2-yl-2-methyl-2H-furan-5-one
SMILESCCC(C)C1=CC(C)OC1=O
InChIInChI=1S/C9H14O2/c1-4-6(2)8-5-7(3)11-9(8)10/h5-7H,4H2,1-3H3
InChIKeyZJNQKFRCWFFZCP-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-methyl-2H-furan-5-one?
The IUPAC name of 4-butan-2-yl-2-methyl-2H-furan-5-one (CID 11744843) is 4-butan-2-yl-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-butan-2-yl-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-butan-2-yl-2-methyl-2H-furan-5-one is CCC(C)C1=CC(C)OC1=O.
What is the InChIKey of 4-butan-2-yl-2-methyl-2H-furan-5-one?
The InChIKey is ZJNQKFRCWFFZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6(2)8-5-7(3)11-9(8)10/h5-7H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-methyl-2H-furan-5-one?
4-butan-2-yl-2-methyl-2H-furan-5-one has a molecular weight of 154.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11744843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).