4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one

C8H12O4 — CID 121226715

IUPAC4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one
SMILESCOC1(C(C)C)OC(=O)C=C1O
InChIInChI=1S/C8H12O4/c1-5(2)8(11-3)6(9)4-7(10)12-8/h4-5,9H,1-3H3
InChIKeyPSZNAXARRJYBTK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.98
Rot. Bonds2

About 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one

4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one (PubChem CID 121226715) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one
PubChem CID121226715
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one
SMILESCOC1(C(C)C)OC(=O)C=C1O
InChIInChI=1S/C8H12O4/c1-5(2)8(11-3)6(9)4-7(10)12-8/h4-5,9H,1-3H3
InChIKeyPSZNAXARRJYBTK-UHFFFAOYSA-N
XLogP0.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one?
The IUPAC name of 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one (CID 121226715) is 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one.
What is the SMILES notation for 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one?
The canonical SMILES for 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one is COC1(C(C)C)OC(=O)C=C1O.
What is the InChIKey of 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one?
The InChIKey is PSZNAXARRJYBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)8(11-3)6(9)4-7(10)12-8/h4-5,9H,1-3H3.
What are the key properties of 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one?
4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one has a molecular weight of 172.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methoxy-5-propan-2-ylfuran-2-one is sourced from PubChem (CID 121226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).