3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid

C12H14O6 — CID 2981353

IUPAC3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
SMILESCOC(=O)C(C)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C12H14O6/c1-7(12(15)17-3)18-9-5-4-8(11(13)14)6-10(9)16-2/h4-7H,1-3H3,(H,13,14)
InChIKeyTURHMOFYTWKKFO-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.33
Rot. Bonds5

About 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid

3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid (PubChem CID 2981353) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
PubChem CID2981353
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
SMILESCOC(=O)C(C)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C12H14O6/c1-7(12(15)17-3)18-9-5-4-8(11(13)14)6-10(9)16-2/h4-7H,1-3H3,(H,13,14)
InChIKeyTURHMOFYTWKKFO-UHFFFAOYSA-N
XLogP1.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxybenzoate
CID 2237504
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43113701
methyl 2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]propanoate
CID 63366880
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
CID 55133621
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
4-methoxy-3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43117185
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]propanoic acid
CID 55189911

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid?
The IUPAC name of 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid (CID 2981353) is 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid.
What is the SMILES notation for 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid?
The canonical SMILES for 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid is COC(=O)C(C)Oc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid?
The InChIKey is TURHMOFYTWKKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-7(12(15)17-3)18-9-5-4-8(11(13)14)6-10(9)16-2/h4-7H,1-3H3,(H,13,14).
What are the key properties of 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid?
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid is sourced from PubChem (CID 2981353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).