5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid

C13H17O6P — CID 122512542

IUPAC5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(OCP(C)(C)=O)cc(C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C13H17O6P/c1-7-9(12(14)15)5-10(19-6-20(3,4)18)8(2)11(7)13(16)17/h5H,6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyWWWHDWIBICVUNI-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.66
Rot. Bonds5

About 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid

5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid (PubChem CID 122512542) has the molecular formula C13H17O6P and a molecular weight of 300.25 g/mol. Its IUPAC name is 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid
PubChem CID122512542
Molecular FormulaC13H17O6P
Molecular Weight300.25 g/mol
Exact Mass300.08
IUPAC Name5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(OCP(C)(C)=O)cc(C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C13H17O6P/c1-7-9(12(14)15)5-10(19-6-20(3,4)18)8(2)11(7)13(16)17/h5H,6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyWWWHDWIBICVUNI-UHFFFAOYSA-N
XLogP2.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-Methoxybenzene-1,3-dicarboxylic acid
CID 327428
4-Methoxyphthalic acid
CID 74665
3-Methoxy-2-MethylBenzoic Acid
CID 7021483
4,4'-Dimethoxy-biphenyl-2-carboxylic acid
CID 2060525
2-Carboxymethyl-5-methoxy-benzoic acid
CID 2305423
5-Methoxy-2-methylbenzoic acid
CID 263218
Parahigginic Acid
CID 10445326
o-Toluic acid, 3-ethyl-4-propoxy-
CID 3021948
4-tert-Butyl-3-methoxybenzoic acid
CID 12739758
2-Methoxy-4,5-dimethylbenzoic acid
CID 15715213
4-Methoxy-2,6-dimethylbenzoic acid
CID 816764
2-Butyl-5-methoxyisophthalic acid
CID 1779245

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid (CID 122512542) is 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid is Cc1c(OCP(C)(C)=O)cc(C(=O)O)c(C)c1C(=O)O.
What is the InChIKey of 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid?
The InChIKey is WWWHDWIBICVUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O6P/c1-7-9(12(14)15)5-10(19-6-20(3,4)18)8(2)11(7)13(16)17/h5H,6H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid?
5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid has a molecular weight of 300.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylphosphorylmethoxy)-2,4-dimethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 122512542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).