3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one

C13H18O3 — CID 177152810

IUPAC3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one
SMILESCc1c(C)c(C(=O)CCO)c(C)c(C)c1O
InChIInChI=1S/C13H18O3/c1-7-9(3)13(16)10(4)8(2)12(7)11(15)5-6-14/h14,16H,5-6H2,1-4H3
InChIKeyBBKAHOAGZIFXOH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.19
Rot. Bonds3

About 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one

3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one (PubChem CID 177152810) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one
PubChem CID177152810
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one
SMILESCc1c(C)c(C(=O)CCO)c(C)c(C)c1O
InChIInChI=1S/C13H18O3/c1-7-9(3)13(16)10(4)8(2)12(7)11(15)5-6-14/h14,16H,5-6H2,1-4H3
InChIKeyBBKAHOAGZIFXOH-UHFFFAOYSA-N
XLogP2.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one?
The IUPAC name of 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one (CID 177152810) is 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one.
What is the SMILES notation for 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one?
The canonical SMILES for 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one is Cc1c(C)c(C(=O)CCO)c(C)c(C)c1O.
What is the InChIKey of 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one?
The InChIKey is BBKAHOAGZIFXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-9(3)13(16)10(4)8(2)12(7)11(15)5-6-14/h14,16H,5-6H2,1-4H3.
What are the key properties of 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one?
3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one is sourced from PubChem (CID 177152810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).