3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one

C12H16O4 — CID 14368709

IUPAC3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one
SMILESCCC(C)CC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C12H16O4/c1-3-7(2)4-9(14)12-10(15)5-8(13)6-11(12)16/h5-7,13,15-16H,3-4H2,1-2H3
InChIKeyNZAACOZRLRLOJZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.42
Rot. Bonds4

About 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one

3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one (PubChem CID 14368709) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one
PubChem CID14368709
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one
SMILESCCC(C)CC(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C12H16O4/c1-3-7(2)4-9(14)12-10(15)5-8(13)6-11(12)16/h5-7,13,15-16H,3-4H2,1-2H3
InChIKeyNZAACOZRLRLOJZ-UHFFFAOYSA-N
XLogP2.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one?
The IUPAC name of 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one (CID 14368709) is 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one is CCC(C)CC(=O)c1c(O)cc(O)cc1O.
What is the InChIKey of 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one?
The InChIKey is NZAACOZRLRLOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-7(2)4-9(14)12-10(15)5-8(13)6-11(12)16/h5-7,13,15-16H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one?
3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one has a molecular weight of 224.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,4,6-trihydroxyphenyl)pentan-1-one is sourced from PubChem (CID 14368709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).