2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid

C13H16O3 — CID 21340968

IUPAC2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
SMILESCC(C)C(=O)Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H16O3/c1-9(2)12(14)7-10-4-3-5-11(6-10)8-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyXRWSWGBTOGTORR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.08
Rot. Bonds5

About 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid

2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid (PubChem CID 21340968) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
PubChem CID21340968
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
SMILESCC(C)C(=O)Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H16O3/c1-9(2)12(14)7-10-4-3-5-11(6-10)8-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyXRWSWGBTOGTORR-UHFFFAOYSA-N
XLogP2.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
CID 115024785
2-(3-benzylphenyl)acetic acid
CID 22590987
2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425695
2-[3-(2-aminoethyl)phenyl]acetic acid
CID 18403500
3-methyl-4-[3-(3-methyl-2-oxobutyl)phenyl]-1-naphthalen-2-ylbutan-2-one
CID 166677264
2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 68718395
2-[3-[(2S)-2-[[(1S)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 66782242
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380
2-[3-(2-methoxy-2-methylpropyl)phenyl]acetic acid
CID 117111528

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid (CID 21340968) is 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid is CC(C)C(=O)Cc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid?
The InChIKey is XRWSWGBTOGTORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)12(14)7-10-4-3-5-11(6-10)8-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid?
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid has a molecular weight of 220.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid is sourced from PubChem (CID 21340968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).