2,4-dimethoxybenzoate

C9H9O4- — CID 6947027

IUPAC2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)[O-])c(OC)c1
InChIInChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)/p-1
InChIKeyGPVDHNVGGIAOQT-UHFFFAOYSA-M
MW181.17 g/mol
LogP0.07
Rot. Bonds3

About 2,4-dimethoxybenzoate

2,4-dimethoxybenzoate (PubChem CID 6947027) has the molecular formula C9H9O4- and a molecular weight of 181.17 g/mol. Its IUPAC name is 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name2,4-dimethoxybenzoate
PubChem CID6947027
Molecular FormulaC9H9O4-
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)[O-])c(OC)c1
InChIInChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)/p-1
InChIKeyGPVDHNVGGIAOQT-UHFFFAOYSA-M
XLogP0.07
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
(E)-4-(2,4-dimethoxyphenyl)-4-oxobut-2-enoate
CID 6986520
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
2-ethyl-4-methoxybenzoate
CID 23362607
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
2-(2,4-dimethoxyphenyl)prop-2-enamide
CID 174817497
2-methoxy-4-nitrobenzoate
CID 6995516
methyl 2-(2,4-dimethoxyphenyl)prop-2-enoate
CID 116843206
3-(2,4-dimethoxyphenyl)-2-methylbenzoate
CID 86307310

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxybenzoate?
The IUPAC name of 2,4-dimethoxybenzoate (CID 6947027) is 2,4-dimethoxybenzoate.
What is the SMILES notation for 2,4-dimethoxybenzoate?
The canonical SMILES for 2,4-dimethoxybenzoate is COc1ccc(C(=O)[O-])c(OC)c1.
What is the InChIKey of 2,4-dimethoxybenzoate?
The InChIKey is GPVDHNVGGIAOQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11)/p-1.
What are the key properties of 2,4-dimethoxybenzoate?
2,4-dimethoxybenzoate has a molecular weight of 181.17 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxybenzoate is sourced from PubChem (CID 6947027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).