3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid

C11H14O5 — CID 93020031

IUPAC3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
SMILESCOC[C@H](O)COc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O5/c1-15-6-9(12)7-16-10-4-2-3-8(5-10)11(13)14/h2-5,9,12H,6-7H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyBQJQXZARUNUVKE-VIFPVBQESA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds6

About 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid

3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid (PubChem CID 93020031) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
PubChem CID93020031
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
SMILESCOC[C@H](O)COc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14O5/c1-15-6-9(12)7-16-10-4-2-3-8(5-10)11(13)14/h2-5,9,12H,6-7H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyBQJQXZARUNUVKE-VIFPVBQESA-N
XLogP0.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
3-[[bis(2-methoxyethyl)amino]methoxy]benzoic acid
CID 20989136
3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186
3-[3-(3-methoxypropylsulfanyl)propoxy]benzoic acid
CID 63857268
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841
1-[3-(1-aminoethyl)phenoxy]-3-methoxypropan-2-ol
CID 63930638
3-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]ethoxy]benzoic acid
CID 106162257
3-[(2S)-2-hydroxy-3-imidazol-1-ylpropoxy]benzoic acid
CID 35140762
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid?
The IUPAC name of 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid (CID 93020031) is 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid?
The canonical SMILES for 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid is COC[C@H](O)COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid?
The InChIKey is BQJQXZARUNUVKE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14O5/c1-15-6-9(12)7-16-10-4-2-3-8(5-10)11(13)14/h2-5,9,12H,6-7H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid?
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid is sourced from PubChem (CID 93020031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).