3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one

C21H34O4 — CID 54356806

IUPAC3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one
SMILESCC(C)CCc1c(O)c(CCC(C)C)c(O)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H34O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h12-14,23-25H,7-11H2,1-6H3
InChIKeyUJQWVHWSCZSNIL-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.21
Rot. Bonds9

About 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one

3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one (PubChem CID 54356806) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one
PubChem CID54356806
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one
SMILESCC(C)CCc1c(O)c(CCC(C)C)c(O)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H34O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h12-14,23-25H,7-11H2,1-6H3
InChIKeyUJQWVHWSCZSNIL-UHFFFAOYSA-N
XLogP5.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.21
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-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one?
The IUPAC name of 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one (CID 54356806) is 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one is CC(C)CCc1c(O)c(CCC(C)C)c(O)c(C(=O)CC(C)C)c1O.
What is the InChIKey of 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one?
The InChIKey is UJQWVHWSCZSNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h12-14,23-25H,7-11H2,1-6H3.
What are the key properties of 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one?
3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one has a molecular weight of 350.50 g/mol, XLogP of 5.21, 9 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-trihydroxy-3,5-bis(3-methylbutyl)phenyl]butan-1-one is sourced from PubChem (CID 54356806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).