4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one

C9H14O3 — CID 13419739

IUPAC4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one
SMILESCC(C)(O)C1=CC(=O)OC1(C)C
InChIInChI=1S/C9H14O3/c1-8(2,11)6-5-7(10)12-9(6,3)4/h5,11H,1-4H3
InChIKeyYAXNBSGQYMGDCL-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds1

About 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one

4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one (PubChem CID 13419739) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one
PubChem CID13419739
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one
SMILESCC(C)(O)C1=CC(=O)OC1(C)C
InChIInChI=1S/C9H14O3/c1-8(2,11)6-5-7(10)12-9(6,3)4/h5,11H,1-4H3
InChIKeyYAXNBSGQYMGDCL-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one?
The IUPAC name of 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one (CID 13419739) is 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one.
What is the SMILES notation for 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one?
The canonical SMILES for 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one is CC(C)(O)C1=CC(=O)OC1(C)C.
What is the InChIKey of 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one?
The InChIKey is YAXNBSGQYMGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(2,11)6-5-7(10)12-9(6,3)4/h5,11H,1-4H3.
What are the key properties of 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one?
4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypropan-2-yl)-5,5-dimethylfuran-2-one is sourced from PubChem (CID 13419739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).