(2S)-2,5-dimethylfuran-3-one

C6H8O2 — CID 6933280

IUPAC(2S)-2,5-dimethylfuran-3-one
SMILESCC1=CC(=O)[C@H](C)O1
InChIInChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3/t5-/m0/s1
InChIKeyASOSVCXGWPDUGN-YFKPBYRVSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds

About (2S)-2,5-dimethylfuran-3-one

(2S)-2,5-dimethylfuran-3-one (PubChem CID 6933280) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (2S)-2,5-dimethylfuran-3-one.

Molecular Properties

Compound Name(2S)-2,5-dimethylfuran-3-one
PubChem CID6933280
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(2S)-2,5-dimethylfuran-3-one
SMILESCC1=CC(=O)[C@H](C)O1
InChIInChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3/t5-/m0/s1
InChIKeyASOSVCXGWPDUGN-YFKPBYRVSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-dimethylfuran-3-one?
The IUPAC name of (2S)-2,5-dimethylfuran-3-one (CID 6933280) is (2S)-2,5-dimethylfuran-3-one.
What is the SMILES notation for (2S)-2,5-dimethylfuran-3-one?
The canonical SMILES for (2S)-2,5-dimethylfuran-3-one is CC1=CC(=O)[C@H](C)O1.
What is the InChIKey of (2S)-2,5-dimethylfuran-3-one?
The InChIKey is ASOSVCXGWPDUGN-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3/t5-/m0/s1.
What are the key properties of (2S)-2,5-dimethylfuran-3-one?
(2S)-2,5-dimethylfuran-3-one has a molecular weight of 112.13 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-dimethylfuran-3-one is sourced from PubChem (CID 6933280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).