2-formylbenzoic acid;methoxymethane

C12H18O5 — CID 90858085

IUPAC2-formylbenzoic acid;methoxymethane
SMILESCOC.COC.O=Cc1ccccc1C(=O)O
InChIInChI=1S/C8H6O3.2C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;2*1-3-2/h1-5H,(H,10,11);2*1-2H3
InChIKeyAKGDGOTVUJZSJN-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.72
Rot. Bonds2

About 2-formylbenzoic acid;methoxymethane

2-formylbenzoic acid;methoxymethane (PubChem CID 90858085) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-formylbenzoic acid;methoxymethane.

Molecular Properties

Compound Name2-formylbenzoic acid;methoxymethane
PubChem CID90858085
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-formylbenzoic acid;methoxymethane
SMILESCOC.COC.O=Cc1ccccc1C(=O)O
InChIInChI=1S/C8H6O3.2C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;2*1-3-2/h1-5H,(H,10,11);2*1-2H3
InChIKeyAKGDGOTVUJZSJN-UHFFFAOYSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
2-formylbenzoyl iodide
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2-formyl-3-(2-formylbenzoyl)oxybenzoic acid
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aluminum tris(2-carboxy-6-formylphenolate)
CID 173060925
3-formyl-2-iodobenzoic acid
CID 71422161
methyl 3-(2-formylphenyl)-2,2-dimethyl-3-oxopropanoate
CID 10014249
2-(2-formylanilino)benzoic acid
CID 54432432
3-formyl-2-(2-formylphenyl)benzoic acid
CID 87124248
2-ethenylbenzoic acid;europium
CID 174925184
formic acid;phthalic acid
CID 159829564
calcium;2-ethenylbenzoic acid;hydride
CID 174462542
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695

Frequently Asked Questions

What is the IUPAC name of 2-formylbenzoic acid;methoxymethane?
The IUPAC name of 2-formylbenzoic acid;methoxymethane (CID 90858085) is 2-formylbenzoic acid;methoxymethane.
What is the SMILES notation for 2-formylbenzoic acid;methoxymethane?
The canonical SMILES for 2-formylbenzoic acid;methoxymethane is COC.COC.O=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-formylbenzoic acid;methoxymethane?
The InChIKey is AKGDGOTVUJZSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.2C2H6O/c9-5-6-3-1-2-4-7(6)8(10)11;2*1-3-2/h1-5H,(H,10,11);2*1-2H3.
What are the key properties of 2-formylbenzoic acid;methoxymethane?
2-formylbenzoic acid;methoxymethane has a molecular weight of 242.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylbenzoic acid;methoxymethane is sourced from PubChem (CID 90858085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).