1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one

C14H20O4 — CID 86131433

IUPAC1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1c(O)c(C)c(O)c(C)c1OC
InChIInChI=1S/C14H20O4/c1-6-7(2)11(15)10-13(17)8(3)12(16)9(4)14(10)18-5/h7,16-17H,6H2,1-5H3
InChIKeyQMIYXGPKSPBDTD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.95
Rot. Bonds4

About 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one

1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one (PubChem CID 86131433) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
PubChem CID86131433
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
SMILESCCC(C)C(=O)c1c(O)c(C)c(O)c(C)c1OC
InChIInChI=1S/C14H20O4/c1-6-7(2)11(15)10-13(17)8(3)12(16)9(4)14(10)18-5/h7,16-17H,6H2,1-5H3
InChIKeyQMIYXGPKSPBDTD-UHFFFAOYSA-N
XLogP2.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one?
The IUPAC name of 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one (CID 86131433) is 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one.
What is the SMILES notation for 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one?
The canonical SMILES for 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one is CCC(C)C(=O)c1c(O)c(C)c(O)c(C)c1OC.
What is the InChIKey of 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one?
The InChIKey is QMIYXGPKSPBDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-7(2)11(15)10-13(17)8(3)12(16)9(4)14(10)18-5/h7,16-17H,6H2,1-5H3.
What are the key properties of 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one?
1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one has a molecular weight of 252.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one is sourced from PubChem (CID 86131433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).