3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid

C12H16O6 — CID 63928404

IUPAC3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
SMILESCOCC(O)COc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H16O6/c1-16-6-9(13)7-18-11-5-8(12(14)15)3-4-10(11)17-2/h3-5,9,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyOJRXNEVDCUZRDU-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.78
Rot. Bonds7

About 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid

3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid (PubChem CID 63928404) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
PubChem CID63928404
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
SMILESCOCC(O)COc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H16O6/c1-16-6-9(13)7-18-11-5-8(12(14)15)3-4-10(11)17-2/h3-5,9,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyOJRXNEVDCUZRDU-UHFFFAOYSA-N
XLogP0.78
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186
3,4-dimethoxybenzoic acid;methanol
CID 144580050
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid?
The IUPAC name of 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid (CID 63928404) is 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid?
The canonical SMILES for 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid is COCC(O)COc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid?
The InChIKey is OJRXNEVDCUZRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-16-6-9(13)7-18-11-5-8(12(14)15)3-4-10(11)17-2/h3-5,9,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid?
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid has a molecular weight of 256.25 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid is sourced from PubChem (CID 63928404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).