2,2,4-Trimethylfuran-3-one

C7H10O2 — CID 13759291

IUPAC2,2,4-trimethylfuran-3-one
SMILESCC1=COC(C1=O)(C)C
InChIInChI=1S/C7H10O2/c1-5-4-9-7(2,3)6(5)8/h4H,1-3H3
InChIKeyHYAHKBDSJHYQEI-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.00
Rot. Bonds

About 2,2,4-Trimethylfuran-3-one

2,2,4-Trimethylfuran-3-one (PubChem CID 13759291) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2,2,4-trimethylfuran-3-one.

Molecular Properties

Compound Name2,2,4-Trimethylfuran-3-one
PubChem CID13759291
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2,2,4-trimethylfuran-3-one
SMILESCC1=COC(C1=O)(C)C
InChIInChI=1S/C7H10O2/c1-5-4-9-7(2,3)6(5)8/h4H,1-3H3
InChIKeyHYAHKBDSJHYQEI-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity177

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-Dimethyl-3(2h)-furanone
CID 20362518
2,4-Dimethylfurfural
CID 129856149
4-Methylfuran-3-one
CID 12711593
4-Ethylfuran-3-one
CID 13759282
4-Propan-2-ylfuran-3-one
CID 59187403
4-Methoxy-2,2-dimethylfuran-3-one
CID 67700961
4-Methoxy-2,4-dimethylpent-1-en-3-one
CID 79196930
4-(3-Methoxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 87693671
4-Ethoxy-2,4-dimethylpent-1-en-3-one
CID 116710261
2,4-Dimethyl-4-(2-methylpropoxy)pent-1-en-3-one
CID 123318177
4-(3-But-1-en-2-yloxy-3-methylbutoxy)-2,4-dimethylpent-1-en-3-one
CID 123471375
2,4-Dimethyl-4-(3-oxopentan-2-yloxy)pent-1-en-3-one
CID 123981001

Frequently Asked Questions

What is the IUPAC name of 2,2,4-Trimethylfuran-3-one?
The IUPAC name of 2,2,4-Trimethylfuran-3-one (CID 13759291) is 2,2,4-trimethylfuran-3-one.
What is the SMILES notation for 2,2,4-Trimethylfuran-3-one?
The canonical SMILES for 2,2,4-Trimethylfuran-3-one is CC1=COC(C1=O)(C)C.
What is the InChIKey of 2,2,4-Trimethylfuran-3-one?
The InChIKey is HYAHKBDSJHYQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-4-9-7(2,3)6(5)8/h4H,1-3H3.
What are the key properties of 2,2,4-Trimethylfuran-3-one?
2,2,4-Trimethylfuran-3-one has a molecular weight of 126.15 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-Trimethylfuran-3-one is sourced from PubChem (CID 13759291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).