1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one

C23H30O2 — CID 148907812

IUPAC1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one
SMILESCc1ccc(COc2cc(C)c(CC(=O)CC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C23H30O2/c1-16-7-9-19(10-8-16)15-25-21-11-17(2)22(18(3)12-21)13-20(24)14-23(4,5)6/h7-12H,13-15H2,1-6H3
InChIKeyPIAPBHYKRGZZLF-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.74
Rot. Bonds6

About 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one

1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one (PubChem CID 148907812) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one
PubChem CID148907812
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one
SMILESCc1ccc(COc2cc(C)c(CC(=O)CC(C)(C)C)c(C)c2)cc1
InChIInChI=1S/C23H30O2/c1-16-7-9-19(10-8-16)15-25-21-11-17(2)22(18(3)12-21)13-20(24)14-23(4,5)6/h7-12H,13-15H2,1-6H3
InChIKeyPIAPBHYKRGZZLF-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one?
The IUPAC name of 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one (CID 148907812) is 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one is Cc1ccc(COc2cc(C)c(CC(=O)CC(C)(C)C)c(C)c2)cc1.
What is the InChIKey of 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one?
The InChIKey is PIAPBHYKRGZZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-16-7-9-19(10-8-16)15-25-21-11-17(2)22(18(3)12-21)13-20(24)14-23(4,5)6/h7-12H,13-15H2,1-6H3.
What are the key properties of 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one?
1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one has a molecular weight of 338.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-4,4-dimethylpentan-2-one is sourced from PubChem (CID 148907812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).