2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid

C15H20O6 — CID 83040391

IUPAC2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid
SMILESCCCC(Oc1ccc(OC)cc1C(=O)O)C(=O)OCC
InChIInChI=1S/C15H20O6/c1-4-6-13(15(18)20-5-2)21-12-8-7-10(19-3)9-11(12)14(16)17/h7-9,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyPPSYZDCCGDOKJS-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.50
Rot. Bonds8

About 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid

2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid (PubChem CID 83040391) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid
PubChem CID83040391
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid
SMILESCCCC(Oc1ccc(OC)cc1C(=O)O)C(=O)OCC
InChIInChI=1S/C15H20O6/c1-4-6-13(15(18)20-5-2)21-12-8-7-10(19-3)9-11(12)14(16)17/h7-9,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyPPSYZDCCGDOKJS-UHFFFAOYSA-N
XLogP2.50
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]pentanoate
CID 83035515
2-(2-amino-4-methoxyphenoxy)pentanoic acid
CID 83037048
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941
2-butoxy-5-methoxybenzoic acid
CID 43213162
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
5-methoxy-2-[1-(methylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43267774
3-(1-ethoxy-1-oxopentan-2-yl)oxy-6-methylpyridine-2-carboxylic acid
CID 83040947
ethyl 2-[3-(aminomethyl)-5-methoxyphenoxy]pentanoate
CID 103566157
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
5-(2-ethoxycarbonylpentyl)-2-methoxybenzoic acid
CID 11022762
2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83034354

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid?
The IUPAC name of 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid (CID 83040391) is 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid.
What is the SMILES notation for 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid?
The canonical SMILES for 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid is CCCC(Oc1ccc(OC)cc1C(=O)O)C(=O)OCC.
What is the InChIKey of 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid?
The InChIKey is PPSYZDCCGDOKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-6-13(15(18)20-5-2)21-12-8-7-10(19-3)9-11(12)14(16)17/h7-9,13H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid?
2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-1-oxopentan-2-yl)oxy-5-methoxybenzoic acid is sourced from PubChem (CID 83040391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).