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

C7H12O3 — CID 11051781

IUPAC4-hydroxy-5,5-dimethyloxan-2-one
SMILESCC1(C)COC(=O)CC1O
InChIInChI=1S/C7H12O3/c1-7(2)4-10-6(9)3-5(7)8/h5,8H,3-4H2,1-2H3
InChIKeySHXLUHIMINEGBY-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.32
Rot. Bonds

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

4-hydroxy-5,5-dimethyloxan-2-one (PubChem CID 11051781) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-hydroxy-5,5-dimethyloxan-2-one.

Molecular Properties

Compound Name4-hydroxy-5,5-dimethyloxan-2-one
PubChem CID11051781
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-hydroxy-5,5-dimethyloxan-2-one
SMILESCC1(C)COC(=O)CC1O
InChIInChI=1S/C7H12O3/c1-7(2)4-10-6(9)3-5(7)8/h5,8H,3-4H2,1-2H3
InChIKeySHXLUHIMINEGBY-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,5-dimethyloxan-2-one?
The IUPAC name of 4-hydroxy-5,5-dimethyloxan-2-one (CID 11051781) is 4-hydroxy-5,5-dimethyloxan-2-one.
What is the SMILES notation for 4-hydroxy-5,5-dimethyloxan-2-one?
The canonical SMILES for 4-hydroxy-5,5-dimethyloxan-2-one is CC1(C)COC(=O)CC1O.
What is the InChIKey of 4-hydroxy-5,5-dimethyloxan-2-one?
The InChIKey is SHXLUHIMINEGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)4-10-6(9)3-5(7)8/h5,8H,3-4H2,1-2H3.
What are the key properties of 4-hydroxy-5,5-dimethyloxan-2-one?
4-hydroxy-5,5-dimethyloxan-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,5-dimethyloxan-2-one is sourced from PubChem (CID 11051781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).