2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid

C12H14O4 — CID 61328943

IUPAC2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
SMILESCc1ccc(C)c(C(=O)COCC(=O)O)c1
InChIInChI=1S/C12H14O4/c1-8-3-4-9(2)10(5-8)11(13)6-16-7-12(14)15/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyMRAYFACTEKVVPL-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.59
Rot. Bonds5

About 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid

2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid (PubChem CID 61328943) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
PubChem CID61328943
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
SMILESCc1ccc(C)c(C(=O)COCC(=O)O)c1
InChIInChI=1S/C12H14O4/c1-8-3-4-9(2)10(5-8)11(13)6-16-7-12(14)15/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyMRAYFACTEKVVPL-UHFFFAOYSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-but-2-enedioate
CID 46803606
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
2-[1-(2,5-dimethylphenyl)ethylideneamino]oxyacetic acid
CID 77013314
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
1-(2,5-dimethylphenyl)-2-(oxan-4-ylmethoxy)ethanone
CID 62382456
2-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]acetic acid
CID 82476152
2-[2-(2,4-difluoro-5-methylphenyl)-2-oxoethoxy]acetic acid
CID 79732569
2-(4-bromophenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 55027185
2-(4-bromo-3,5-dimethylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 107725175
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid
CID 22504710

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid (CID 61328943) is 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid is Cc1ccc(C)c(C(=O)COCC(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid?
The InChIKey is MRAYFACTEKVVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-3-4-9(2)10(5-8)11(13)6-16-7-12(14)15/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid?
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 61328943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).