2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one

C10H16O3 — CID 54403435

IUPAC2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one
SMILESCC1=C(C)C(=O)C(C)(C(C)(C)O)O1
InChIInChI=1S/C10H16O3/c1-6-7(2)13-10(5,8(6)11)9(3,4)12/h12H,1-5H3
InChIKeyVPARUMGATJYRPN-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.41
Rot. Bonds1

About 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one

2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one (PubChem CID 54403435) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one
PubChem CID54403435
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one
SMILESCC1=C(C)C(=O)C(C)(C(C)(C)O)O1
InChIInChI=1S/C10H16O3/c1-6-7(2)13-10(5,8(6)11)9(3,4)12/h12H,1-5H3
InChIKeyVPARUMGATJYRPN-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one (CID 54403435) is 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one is CC1=C(C)C(=O)C(C)(C(C)(C)O)O1.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one?
The InChIKey is VPARUMGATJYRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-7(2)13-10(5,8(6)11)9(3,4)12/h12H,1-5H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one?
2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one has a molecular weight of 184.23 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-2,4,5-trimethylfuran-3-one is sourced from PubChem (CID 54403435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).