3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one

C16H22O5 — CID 15659413

IUPAC3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
SMILESCC(C)CC(=O)c1c(O)cc(O)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C16H22O5/c1-8(2)5-10(17)14-12(19)7-13(20)15(16(14)21)11(18)6-9(3)4/h7-9,19-21H,5-6H2,1-4H3
InChIKeyFKOJGSQCIDUOCC-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.26
Rot. Bonds6

About 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one

3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one (PubChem CID 15659413) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
PubChem CID15659413
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
SMILESCC(C)CC(=O)c1c(O)cc(O)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C16H22O5/c1-8(2)5-10(17)14-12(19)7-13(20)15(16(14)21)11(18)6-9(3)4/h7-9,19-21H,5-6H2,1-4H3
InChIKeyFKOJGSQCIDUOCC-UHFFFAOYSA-N
XLogP3.26
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one?
The IUPAC name of 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one (CID 15659413) is 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one is CC(C)CC(=O)c1c(O)cc(O)c(C(=O)CC(C)C)c1O.
What is the InChIKey of 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one?
The InChIKey is FKOJGSQCIDUOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-8(2)5-10(17)14-12(19)7-13(20)15(16(14)21)11(18)6-9(3)4/h7-9,19-21H,5-6H2,1-4H3.
What are the key properties of 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one?
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one has a molecular weight of 294.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one is sourced from PubChem (CID 15659413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).