4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid

C13H18O5 — CID 54309665

IUPAC4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid
SMILESCO[C@H](C)[C@@H](COc1ccc(C(=O)O)cc1)OC
InChIInChI=1S/C13H18O5/c1-9(16-2)12(17-3)8-18-11-6-4-10(5-7-11)13(14)15/h4-7,9,12H,8H2,1-3H3,(H,14,15)/t9-,12-/m1/s1
InChIKeySJZUMDLHLQTDBB-BXKDBHETSA-N
MW254.28 g/mol
LogP1.81
Rot. Bonds7

About 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid

4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid (PubChem CID 54309665) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid.

Molecular Properties

Compound Name4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid
PubChem CID54309665
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid
SMILESCO[C@H](C)[C@@H](COc1ccc(C(=O)O)cc1)OC
InChIInChI=1S/C13H18O5/c1-9(16-2)12(17-3)8-18-11-6-4-10(5-7-11)13(14)15/h4-7,9,12H,8H2,1-3H3,(H,14,15)/t9-,12-/m1/s1
InChIKeySJZUMDLHLQTDBB-BXKDBHETSA-N
XLogP1.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid?
The IUPAC name of 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid (CID 54309665) is 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid.
What is the SMILES notation for 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid?
The canonical SMILES for 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid is CO[C@H](C)[C@@H](COc1ccc(C(=O)O)cc1)OC.
What is the InChIKey of 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid?
The InChIKey is SJZUMDLHLQTDBB-BXKDBHETSA-N. The full InChI is InChI=1S/C13H18O5/c1-9(16-2)12(17-3)8-18-11-6-4-10(5-7-11)13(14)15/h4-7,9,12H,8H2,1-3H3,(H,14,15)/t9-,12-/m1/s1.
What are the key properties of 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid?
4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-2,3-dimethoxybutoxy]benzoic acid is sourced from PubChem (CID 54309665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).