1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone

C12H16O3 — CID 59264780

IUPAC1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone
SMILESCC(=O)c1cc(CC(C)C)c(O)cc1O
InChIInChI=1S/C12H16O3/c1-7(2)4-9-5-10(8(3)13)12(15)6-11(9)14/h5-7,14-15H,4H2,1-3H3
InChIKeyGWQCWCPHAWVRGR-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.50
Rot. Bonds3

About 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone

1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone (PubChem CID 59264780) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone
PubChem CID59264780
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone
SMILESCC(=O)c1cc(CC(C)C)c(O)cc1O
InChIInChI=1S/C12H16O3/c1-7(2)4-9-5-10(8(3)13)12(15)6-11(9)14/h5-7,14-15H,4H2,1-3H3
InChIKeyGWQCWCPHAWVRGR-UHFFFAOYSA-N
XLogP2.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone?
The IUPAC name of 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone (CID 59264780) is 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone.
What is the SMILES notation for 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone?
The canonical SMILES for 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone is CC(=O)c1cc(CC(C)C)c(O)cc1O.
What is the InChIKey of 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone?
The InChIKey is GWQCWCPHAWVRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)4-9-5-10(8(3)13)12(15)6-11(9)14/h5-7,14-15H,4H2,1-3H3.
What are the key properties of 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone?
1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone has a molecular weight of 208.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone is sourced from PubChem (CID 59264780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).