1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one

C16H20O3 — CID 66898502

IUPAC1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CC(C)=O)c(C)c(CC(C)=O)c1
InChIInChI=1S/C16H20O3/c1-10(17)5-14-8-15(6-11(2)18)13(4)16(9-14)7-12(3)19/h8-9H,5-7H2,1-4H3
InChIKeyNUVBRGRSRQWNDA-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.39
Rot. Bonds6

About 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one

1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one (PubChem CID 66898502) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
PubChem CID66898502
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CC(C)=O)c(C)c(CC(C)=O)c1
InChIInChI=1S/C16H20O3/c1-10(17)5-14-8-15(6-11(2)18)13(4)16(9-14)7-12(3)19/h8-9H,5-7H2,1-4H3
InChIKeyNUVBRGRSRQWNDA-UHFFFAOYSA-N
XLogP2.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3,5-dimethylphenyl)propan-2-one
CID 84767449
1-[2-methyl-3,4,5-tris(2-oxopropyl)phenyl]propan-2-one
CID 173349975
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938
1-(2,3-dimethyl-5-propan-2-ylphenyl)propan-2-one
CID 117292880
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one
CID 117308087
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one
CID 117434210
1-(2,3,4-trimethylphenyl)propan-2-one
CID 71371849
benzene;1-phenylpropan-2-one
CID 21430852

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one (CID 66898502) is 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one is CC(=O)Cc1cc(CC(C)=O)c(C)c(CC(C)=O)c1.
What is the InChIKey of 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one?
The InChIKey is NUVBRGRSRQWNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-10(17)5-14-8-15(6-11(2)18)13(4)16(9-14)7-12(3)19/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one?
1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one has a molecular weight of 260.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one is sourced from PubChem (CID 66898502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).