2,4,5-trimethylfuran-3-one

C7H10O2 — CID 15801252

IUPAC2,4,5-trimethylfuran-3-one
SMILESCC1=C(C)C(=O)C(C)O1
InChIInChI=1S/C7H10O2/c1-4-5(2)9-6(3)7(4)8/h6H,1-3H3
InChIKeyNXBNZVDXFIKPIC-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.27
Rot. Bonds

About 2,4,5-trimethylfuran-3-one

2,4,5-trimethylfuran-3-one (PubChem CID 15801252) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2,4,5-trimethylfuran-3-one.

Molecular Properties

Compound Name2,4,5-trimethylfuran-3-one
PubChem CID15801252
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2,4,5-trimethylfuran-3-one
SMILESCC1=C(C)C(=O)C(C)O1
InChIInChI=1S/C7H10O2/c1-4-5(2)9-6(3)7(4)8/h6H,1-3H3
InChIKeyNXBNZVDXFIKPIC-UHFFFAOYSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethylfuran-3-one?
The IUPAC name of 2,4,5-trimethylfuran-3-one (CID 15801252) is 2,4,5-trimethylfuran-3-one.
What is the SMILES notation for 2,4,5-trimethylfuran-3-one?
The canonical SMILES for 2,4,5-trimethylfuran-3-one is CC1=C(C)C(=O)C(C)O1.
What is the InChIKey of 2,4,5-trimethylfuran-3-one?
The InChIKey is NXBNZVDXFIKPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-5(2)9-6(3)7(4)8/h6H,1-3H3.
What are the key properties of 2,4,5-trimethylfuran-3-one?
2,4,5-trimethylfuran-3-one has a molecular weight of 126.15 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethylfuran-3-one is sourced from PubChem (CID 15801252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).