3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid

C14H18O4 — CID 154014889

IUPAC3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H18O4/c1-9-7-11(13(16)17)6-5-10(9)8-12(15)18-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyFOFUKOWAWWCSNH-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.58
Rot. Bonds3

About 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid

3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid (PubChem CID 154014889) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
PubChem CID154014889
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H18O4/c1-9-7-11(13(16)17)6-5-10(9)8-12(15)18-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyFOFUKOWAWWCSNH-UHFFFAOYSA-N
XLogP2.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Terephthalic Acid
CID 7489
Bexarotene
CID 82146
P-Toluic Acid
CID 7470
4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
4-Isopropylbenzoic Acid
CID 10820
Pyromellitic Acid
CID 6961
Trimellitic acid
CID 10708
3-Methylbenzoic acid
CID 7418
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
Homophthalic acid
CID 66643
4-Ethylbenzoic Acid
CID 12086

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid (CID 154014889) is 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid is Cc1cc(C(=O)O)ccc1CC(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
The InChIKey is FOFUKOWAWWCSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-7-11(13(16)17)6-5-10(9)8-12(15)18-14(2,3)4/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid?
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 154014889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).