3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one

C22H28O — CID 146007423

IUPAC3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one
SMILESCc1c(C(=O)CC(C)CC(C)(C)C)cccc1-c1ccccc1
InChIInChI=1S/C22H28O/c1-16(15-22(3,4)5)14-21(23)20-13-9-12-19(17(20)2)18-10-7-6-8-11-18/h6-13,16H,14-15H2,1-5H3
InChIKeyJNAKUSSOEWMGIJ-UHFFFAOYSA-N
MW308.46 g/mol
LogP6.31
Rot. Bonds5

About 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one

3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one (PubChem CID 146007423) has the molecular formula C22H28O and a molecular weight of 308.46 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one
PubChem CID146007423
Molecular FormulaC22H28O
Molecular Weight308.46 g/mol
Exact Mass308.21
IUPAC Name3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one
SMILESCc1c(C(=O)CC(C)CC(C)(C)C)cccc1-c1ccccc1
InChIInChI=1S/C22H28O/c1-16(15-22(3,4)5)14-21(23)20-13-9-12-19(17(20)2)18-10-7-6-8-11-18/h6-13,16H,14-15H2,1-5H3
InChIKeyJNAKUSSOEWMGIJ-UHFFFAOYSA-N
XLogP6.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one?
The IUPAC name of 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one (CID 146007423) is 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one is Cc1c(C(=O)CC(C)CC(C)(C)C)cccc1-c1ccccc1.
What is the InChIKey of 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one?
The InChIKey is JNAKUSSOEWMGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O/c1-16(15-22(3,4)5)14-21(23)20-13-9-12-19(17(20)2)18-10-7-6-8-11-18/h6-13,16H,14-15H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one?
3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one has a molecular weight of 308.46 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(2-methyl-3-phenylphenyl)hexan-1-one is sourced from PubChem (CID 146007423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).