1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione

C15H20O3 — CID 167607285

IUPAC1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione
SMILESCc1cc(C)c(C(=O)CC(=O)C(C)(C)C)c(O)c1
InChIInChI=1S/C15H20O3/c1-9-6-10(2)14(11(16)7-9)12(17)8-13(18)15(3,4)5/h6-7,16H,8H2,1-5H3
InChIKeyWGTSCYHHJCOYHL-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.20
Rot. Bonds3

About 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione

1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione (PubChem CID 167607285) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione
PubChem CID167607285
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione
SMILESCc1cc(C)c(C(=O)CC(=O)C(C)(C)C)c(O)c1
InChIInChI=1S/C15H20O3/c1-9-6-10(2)14(11(16)7-9)12(17)8-13(18)15(3,4)5/h6-7,16H,8H2,1-5H3
InChIKeyWGTSCYHHJCOYHL-UHFFFAOYSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione?
The IUPAC name of 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione (CID 167607285) is 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione?
The canonical SMILES for 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione is Cc1cc(C)c(C(=O)CC(=O)C(C)(C)C)c(O)c1.
What is the InChIKey of 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione?
The InChIKey is WGTSCYHHJCOYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-6-10(2)14(11(16)7-9)12(17)8-13(18)15(3,4)5/h6-7,16H,8H2,1-5H3.
What are the key properties of 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione?
1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione has a molecular weight of 248.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione is sourced from PubChem (CID 167607285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).