4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid

C19H18O5 — CID 67705641

IUPAC4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
SMILESCC(C(=O)C(C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18O5/c1-11(13-3-7-15(8-4-13)18(21)22)17(20)12(2)14-5-9-16(10-6-14)19(23)24/h3-12H,1-2H3,(H,21,22)(H,23,24)
InChIKeyYADOZKBQUYSKGT-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.56
Rot. Bonds6

About 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid

4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid (PubChem CID 67705641) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
PubChem CID67705641
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
SMILESCC(C(=O)C(C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18O5/c1-11(13-3-7-15(8-4-13)18(21)22)17(20)12(2)14-5-9-16(10-6-14)19(23)24/h3-12H,1-2H3,(H,21,22)(H,23,24)
InChIKeyYADOZKBQUYSKGT-UHFFFAOYSA-N
XLogP3.56
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane
CID 143679976
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
terephthalic acid
CID 160582437
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
acetic acid;terephthalic acid
CID 158530154
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid (CID 67705641) is 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid is CC(C(=O)C(C)c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid?
The InChIKey is YADOZKBQUYSKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-11(13-3-7-15(8-4-13)18(21)22)17(20)12(2)14-5-9-16(10-6-14)19(23)24/h3-12H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid?
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid is sourced from PubChem (CID 67705641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).