3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid

C12H14O6 — CID 117388426

IUPAC3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C(C)C(=O)O)c1OC
InChIInChI=1S/C12H14O6/c1-6(11(13)14)8-4-7(12(15)16)5-9(17-2)10(8)18-3/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyDKSACJVNMOLLEI-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.59
Rot. Bonds5

About 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid

3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid (PubChem CID 117388426) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
PubChem CID117388426
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C(C)C(=O)O)c1OC
InChIInChI=1S/C12H14O6/c1-6(11(13)14)8-4-7(12(15)16)5-9(17-2)10(8)18-3/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyDKSACJVNMOLLEI-UHFFFAOYSA-N
XLogP1.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117415319
4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid
CID 11088021
2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
CID 154304830
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052
2-(4,6-dimethoxy-3-pyridinyl)propanoic acid
CID 84781510
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-oxoacetic acid
CID 117404185
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid (CID 117388426) is 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(C(C)C(=O)O)c1OC.
What is the InChIKey of 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid?
The InChIKey is DKSACJVNMOLLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-6(11(13)14)8-4-7(12(15)16)5-9(17-2)10(8)18-3/h4-6H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid?
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 117388426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).