5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid

C17H24O6 — CID 22493890

IUPAC5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid
SMILESCCOC(=O)C(Cc1ccc(OC)c(C(=O)O)c1)OC(C)(C)C
InChIInChI=1S/C17H24O6/c1-6-22-16(20)14(23-17(2,3)4)10-11-7-8-13(21-5)12(9-11)15(18)19/h7-9,14H,6,10H2,1-5H3,(H,18,19)
InChIKeyDYGGAKPRUMOLCC-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.68
Rot. Bonds7

About 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid

5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid (PubChem CID 22493890) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid
PubChem CID22493890
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid
SMILESCCOC(=O)C(Cc1ccc(OC)c(C(=O)O)c1)OC(C)(C)C
InChIInChI=1S/C17H24O6/c1-6-22-16(20)14(23-17(2,3)4)10-11-7-8-13(21-5)12(9-11)15(18)19/h7-9,14H,6,10H2,1-5H3,(H,18,19)
InChIKeyDYGGAKPRUMOLCC-UHFFFAOYSA-N
XLogP2.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

ethyl 3-[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]propanoate
CID 20777423
5-(2-ethoxycarbonylpentyl)-2-methoxybenzoic acid
CID 11022762
5-ethyl-2-methoxybenzoic acid
CID 20721149
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
ethyl 2-ethoxy-3-[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 139894773
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid
CID 83040391
ethyl 2-[[3-(3-ethoxy-3-oxopropanoyl)-4-methoxyphenyl]methyl]butanoate
CID 11727819
ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22493983
2-methoxy-5-(2-propoxyethoxymethyl)benzoic acid
CID 65339096
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid (CID 22493890) is 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid is CCOC(=O)C(Cc1ccc(OC)c(C(=O)O)c1)OC(C)(C)C.
What is the InChIKey of 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid?
The InChIKey is DYGGAKPRUMOLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-6-22-16(20)14(23-17(2,3)4)10-11-7-8-13(21-5)12(9-11)15(18)19/h7-9,14H,6,10H2,1-5H3,(H,18,19).
What are the key properties of 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid?
5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid has a molecular weight of 324.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethoxy-2-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-methoxybenzoic acid is sourced from PubChem (CID 22493890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).