3-methoxybenzoate

C8H7O3- — CID 3433717

IUPAC3-methoxybenzoate
SMILESCOc1cccc(C(=O)[O-])c1
InChIInChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
InChIKeyXHQZJYCNDZAGLW-UHFFFAOYSA-M
MW151.14 g/mol
LogP0.06
Rot. Bonds2

About 3-methoxybenzoate

3-methoxybenzoate (PubChem CID 3433717) has the molecular formula C8H7O3- and a molecular weight of 151.14 g/mol. Its IUPAC name is 3-methoxybenzoate.

Molecular Properties

Compound Name3-methoxybenzoate
PubChem CID3433717
Molecular FormulaC8H7O3-
Molecular Weight151.14 g/mol
Exact Mass151.04
IUPAC Name3-methoxybenzoate
SMILESCOc1cccc(C(=O)[O-])c1
InChIInChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1
InChIKeyXHQZJYCNDZAGLW-UHFFFAOYSA-M
XLogP0.06
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybenzoate?
The IUPAC name of 3-methoxybenzoate (CID 3433717) is 3-methoxybenzoate.
What is the SMILES notation for 3-methoxybenzoate?
The canonical SMILES for 3-methoxybenzoate is COc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-methoxybenzoate?
The InChIKey is XHQZJYCNDZAGLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1.
What are the key properties of 3-methoxybenzoate?
3-methoxybenzoate has a molecular weight of 151.14 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybenzoate is sourced from PubChem (CID 3433717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).