5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one

C8H14O4 — CID 14326046

IUPAC5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one
SMILESCOC1OC(=O)CC(C)(C)C1O
InChIInChI=1S/C8H14O4/c1-8(2)4-5(9)12-7(11-3)6(8)10/h6-7,10H,4H2,1-3H3
InChIKeyQUNANBOWIXHSBQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.29
Rot. Bonds1

About 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one

5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one (PubChem CID 14326046) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one.

Molecular Properties

Compound Name5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one
PubChem CID14326046
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one
SMILESCOC1OC(=O)CC(C)(C)C1O
InChIInChI=1S/C8H14O4/c1-8(2)4-5(9)12-7(11-3)6(8)10/h6-7,10H,4H2,1-3H3
InChIKeyQUNANBOWIXHSBQ-UHFFFAOYSA-N
XLogP0.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one?
The IUPAC name of 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one (CID 14326046) is 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one.
What is the SMILES notation for 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one?
The canonical SMILES for 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one is COC1OC(=O)CC(C)(C)C1O.
What is the InChIKey of 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one?
The InChIKey is QUNANBOWIXHSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-8(2)4-5(9)12-7(11-3)6(8)10/h6-7,10H,4H2,1-3H3.
What are the key properties of 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one?
5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one has a molecular weight of 174.20 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methoxy-4,4-dimethyloxan-2-one is sourced from PubChem (CID 14326046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).