1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid

C31H28O14 — CID 162156813

IUPAC1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid
SMILESCC(=O)c1cc(C(C)=O)c(O)c(C(C)=O)c1.CC(=O)c1ccc(O)c(C(C)=O)c1.O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
InChIInChI=1S/C12H12O4.C10H10O3.C9H6O7/c1-6(13)9-4-10(7(2)14)12(16)11(5-9)8(3)15;1-6(11)8-3-4-10(13)9(5-8)7(2)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-5,16H,1-3H3;3-5,13H,1-2H3;1-2,10H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyZLXZBCOPKDCYBP-UHFFFAOYSA-N
MW624.55 g/mol
LogP4.28
Rot. Bonds8

About 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid

1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid (PubChem CID 162156813) has the molecular formula C31H28O14 and a molecular weight of 624.55 g/mol. Its IUPAC name is 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid
PubChem CID162156813
Molecular FormulaC31H28O14
Molecular Weight624.55 g/mol
Exact Mass624.15
IUPAC Name1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid
SMILESCC(=O)c1cc(C(C)=O)c(O)c(C(C)=O)c1.CC(=O)c1ccc(O)c(C(C)=O)c1.O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1
InChIInChI=1S/C12H12O4.C10H10O3.C9H6O7/c1-6(13)9-4-10(7(2)14)12(16)11(5-9)8(3)15;1-6(11)8-3-4-10(13)9(5-8)7(2)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-5,16H,1-3H3;3-5,13H,1-2H3;1-2,10H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyZLXZBCOPKDCYBP-UHFFFAOYSA-N
XLogP4.28
TPSA257.94 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 174724690
2-hydroxybenzoic acid;4-hydroxy-3,5-dimethylbenzoic acid
CID 67904664
1-(5-acetyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 10107801
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
2,4,6-triacetylbenzoic acid
CID 126563511
3-carbonochloridoyl-4-hydroxybenzoic acid
CID 21396972
1-[5-[2,2-bis(3-acetyl-4-hydroxyphenyl)ethenyl]-2-hydroxyphenyl]ethanone
CID 101350231
4-acetyl(11C)benzoic acid
CID 11205952
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
(5-acetyl-2-hydroxyphenyl)astatine
CID 177043145
1-(3-acetyl-5-tert-butyl-2-hydroxyphenyl)ethanone
CID 71295421

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid?
The IUPAC name of 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid (CID 162156813) is 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid.
What is the SMILES notation for 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid?
The canonical SMILES for 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid is CC(=O)c1cc(C(C)=O)c(O)c(C(C)=O)c1.CC(=O)c1ccc(O)c(C(C)=O)c1.O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1.
What is the InChIKey of 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid?
The InChIKey is ZLXZBCOPKDCYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4.C10H10O3.C9H6O7/c1-6(13)9-4-10(7(2)14)12(16)11(5-9)8(3)15;1-6(11)8-3-4-10(13)9(5-8)7(2)12;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-5,16H,1-3H3;3-5,13H,1-2H3;1-2,10H,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid?
1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid has a molecular weight of 624.55 g/mol, XLogP of 4.28, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-hydroxyphenyl)ethanone;1-(3,5-diacetyl-4-hydroxyphenyl)ethanone;2-hydroxybenzene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 162156813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).