1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one

C11H14O4 — CID 70849781

IUPAC1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one
SMILESCC(=O)C(O)c1cc(C)cc(CO)c1O
InChIInChI=1S/C11H14O4/c1-6-3-8(5-12)11(15)9(4-6)10(14)7(2)13/h3-4,10,12,14-15H,5H2,1-2H3
InChIKeyRXLXBLRUZIUTSO-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.82
Rot. Bonds3

About 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one

1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one (PubChem CID 70849781) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one
PubChem CID70849781
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one
SMILESCC(=O)C(O)c1cc(C)cc(CO)c1O
InChIInChI=1S/C11H14O4/c1-6-3-8(5-12)11(15)9(4-6)10(14)7(2)13/h3-4,10,12,14-15H,5H2,1-2H3
InChIKeyRXLXBLRUZIUTSO-UHFFFAOYSA-N
XLogP0.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one?
The IUPAC name of 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one (CID 70849781) is 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one is CC(=O)C(O)c1cc(C)cc(CO)c1O.
What is the InChIKey of 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one?
The InChIKey is RXLXBLRUZIUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-6-3-8(5-12)11(15)9(4-6)10(14)7(2)13/h3-4,10,12,14-15H,5H2,1-2H3.
What are the key properties of 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one?
1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one has a molecular weight of 210.23 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-one is sourced from PubChem (CID 70849781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).