2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one

C9H14O3 — CID 130030957

IUPAC2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one
SMILESCC1=C(C(C)C)OC(C)(O)C1=O
InChIInChI=1S/C9H14O3/c1-5(2)7-6(3)8(10)9(4,11)12-7/h5,11H,1-4H3
InChIKeyZJJMPZKVGDHGBI-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.22
Rot. Bonds1

About 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one

2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one (PubChem CID 130030957) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one.

Molecular Properties

Compound Name2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one
PubChem CID130030957
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one
SMILESCC1=C(C(C)C)OC(C)(O)C1=O
InChIInChI=1S/C9H14O3/c1-5(2)7-6(3)8(10)9(4,11)12-7/h5,11H,1-4H3
InChIKeyZJJMPZKVGDHGBI-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one?
The IUPAC name of 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one (CID 130030957) is 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one.
What is the SMILES notation for 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one?
The canonical SMILES for 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one is CC1=C(C(C)C)OC(C)(O)C1=O.
What is the InChIKey of 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one?
The InChIKey is ZJJMPZKVGDHGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(2)7-6(3)8(10)9(4,11)12-7/h5,11H,1-4H3.
What are the key properties of 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one?
2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one has a molecular weight of 170.21 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,4-dimethyl-5-propan-2-ylfuran-3-one is sourced from PubChem (CID 130030957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).