1-(2,3,4,5,6-pentamethylphenyl)butan-1-one

C15H22O — CID 15579956

IUPAC1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
SMILESCCCC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C15H22O/c1-7-8-14(16)15-12(5)10(3)9(2)11(4)13(15)6/h7-8H2,1-6H3
InChIKeyYWRGQDXYEUHLMF-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds3

About 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one

1-(2,3,4,5,6-pentamethylphenyl)butan-1-one (PubChem CID 15579956) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
PubChem CID15579956
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
SMILESCCCC(=O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C15H22O/c1-7-8-14(16)15-12(5)10(3)9(2)11(4)13(15)6/h7-8H2,1-6H3
InChIKeyYWRGQDXYEUHLMF-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-hydroxy-1-(4-hydroxy-2,3,5,6-tetramethylphenyl)propan-1-one
CID 177152810
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one
CID 63926854
3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82283322
ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 24727732
1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
CID 82266724
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
3-(dimethylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82116294
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)butan-1-one
CID 82266800
1-(2-methyl-1-benzofuran-3-yl)butan-1-one
CID 139824146
methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552629
1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 172558322

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one?
The IUPAC name of 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one (CID 15579956) is 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one.
What is the SMILES notation for 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one?
The canonical SMILES for 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one is CCCC(=O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one?
The InChIKey is YWRGQDXYEUHLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-7-8-14(16)15-12(5)10(3)9(2)11(4)13(15)6/h7-8H2,1-6H3.
What are the key properties of 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one?
1-(2,3,4,5,6-pentamethylphenyl)butan-1-one has a molecular weight of 218.34 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentamethylphenyl)butan-1-one is sourced from PubChem (CID 15579956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).