1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one

C16H20O3 — CID 54496019

IUPAC1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(=O)CC)c(C(=O)CC)c1C
InChIInChI=1S/C16H20O3/c1-5-13(17)11-8-9-12(14(18)6-2)16(10(11)4)15(19)7-3/h8-9H,5-7H2,1-4H3
InChIKeyYYNRUBWFGAAXHS-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.77
Rot. Bonds6

About 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one

1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one (PubChem CID 54496019) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one
PubChem CID54496019
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C(=O)CC)c(C(=O)CC)c1C
InChIInChI=1S/C16H20O3/c1-5-13(17)11-8-9-12(14(18)6-2)16(10(11)4)15(19)7-3/h8-9H,5-7H2,1-4H3
InChIKeyYYNRUBWFGAAXHS-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3,4-trimethylphenyl)propan-1-one
CID 19901190
1-(4-hydroxy-3-methoxy-2-methylphenyl)propan-1-one
CID 91750719
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
3-methyl-4-propanoyl-1H-pyridin-2-one
CID 10797117
[2,3,4-tri(propanoyl)phenyl] dihydrogen phosphate
CID 123147598
2-(2,3-dimethyl-4-propanoylphenoxy)acetic acid
CID 53318156
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
1-(6-fluoro-2,3-dimethylphenyl)propan-1-one
CID 123216967
1-(2-phosphanylphenyl)propan-1-one
CID 143391077
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
tert-butyl 2-methyl-3-propanoylbenzoate
CID 67707959
N,N-diethyl-2-methyl-6-propanoylbenzamide
CID 15867089

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one (CID 54496019) is 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one is CCC(=O)c1ccc(C(=O)CC)c(C(=O)CC)c1C.
What is the InChIKey of 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one?
The InChIKey is YYNRUBWFGAAXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-13(17)11-8-9-12(14(18)6-2)16(10(11)4)15(19)7-3/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one?
1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one has a molecular weight of 260.33 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3,4-di(propanoyl)phenyl]propan-1-one is sourced from PubChem (CID 54496019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).