4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one

C15H20O3 — CID 162847491

IUPAC4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
SMILESCc1ccc(O)c(C)c1CC1CC(=O)OC1(C)C
InChIInChI=1S/C15H20O3/c1-9-5-6-13(16)10(2)12(9)7-11-8-14(17)18-15(11,3)4/h5-6,11,16H,7-8H2,1-4H3
InChIKeyNTSBAYOUJHKJPT-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.89
Rot. Bonds2

About 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one

4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one (PubChem CID 162847491) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
PubChem CID162847491
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
SMILESCc1ccc(O)c(C)c1CC1CC(=O)OC1(C)C
InChIInChI=1S/C15H20O3/c1-9-5-6-13(16)10(2)12(9)7-11-8-14(17)18-15(11,3)4/h5-6,11,16H,7-8H2,1-4H3
InChIKeyNTSBAYOUJHKJPT-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one?
The IUPAC name of 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one (CID 162847491) is 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one.
What is the SMILES notation for 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one?
The canonical SMILES for 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one is Cc1ccc(O)c(C)c1CC1CC(=O)OC1(C)C.
What is the InChIKey of 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one?
The InChIKey is NTSBAYOUJHKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-6-13(16)10(2)12(9)7-11-8-14(17)18-15(11,3)4/h5-6,11,16H,7-8H2,1-4H3.
What are the key properties of 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one?
4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 162847491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).