2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid

C14H18O5 — CID 64662565

IUPAC2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
SMILESCCOC(=O)C(CC)Oc1ccc(C)cc1C(=O)O
InChIInChI=1S/C14H18O5/c1-4-11(14(17)18-5-2)19-12-7-6-9(3)8-10(12)13(15)16/h6-8,11H,4-5H2,1-3H3,(H,15,16)
InChIKeySCEDAMZELGDRHO-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.41
Rot. Bonds6

About 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid

2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid (PubChem CID 64662565) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
PubChem CID64662565
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
SMILESCCOC(=O)C(CC)Oc1ccc(C)cc1C(=O)O
InChIInChI=1S/C14H18O5/c1-4-11(14(17)18-5-2)19-12-7-6-9(3)8-10(12)13(15)16/h6-8,11H,4-5H2,1-3H3,(H,15,16)
InChIKeySCEDAMZELGDRHO-UHFFFAOYSA-N
XLogP2.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid
CID 83040391
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]butanoate
CID 64663407
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid
CID 115297987
2-aminooxy-5-methylbenzoic acid
CID 154678313
5-chloro-2-[2-(4-methylphenoxy)butanoyloxy]benzoic acid
CID 54855132
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid?
The IUPAC name of 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid (CID 64662565) is 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid.
What is the SMILES notation for 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid?
The canonical SMILES for 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid is CCOC(=O)C(CC)Oc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid?
The InChIKey is SCEDAMZELGDRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-11(14(17)18-5-2)19-12-7-6-9(3)8-10(12)13(15)16/h6-8,11H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid?
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid is sourced from PubChem (CID 64662565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).