4-formylbenzoic acid;methoxymethane

C10H12O4 — CID 145138975

IUPAC4-formylbenzoic acid;methoxymethane
SMILESCOC.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O3.C2H6O/c9-5-6-1-3-7(4-2-6)8(10)11;1-3-2/h1-5H,(H,10,11);1-2H3
InChIKeyZMUUTIALSLKCJE-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.46
Rot. Bonds2

About 4-formylbenzoic acid;methoxymethane

4-formylbenzoic acid;methoxymethane (PubChem CID 145138975) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4-formylbenzoic acid;methoxymethane.

Molecular Properties

Compound Name4-formylbenzoic acid;methoxymethane
PubChem CID145138975
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4-formylbenzoic acid;methoxymethane
SMILESCOC.O=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O3.C2H6O/c9-5-6-1-3-7(4-2-6)8(10)11;1-3-2/h1-5H,(H,10,11);1-2H3
InChIKeyZMUUTIALSLKCJE-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azanium 4-formylbenzoic acid
CID 21271797
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
CID 87579958
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol
CID 175368400
ethane;methyl 4-formylbenzoate
CID 91069506
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
(4-formylphenyl) 4-(4-methylphenyl)benzoate;4-(4-methylphenyl)benzoic acid
CID 159902249
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
benzoic acid;4-fluorobenzaldehyde
CID 159074063
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556

Frequently Asked Questions

What is the IUPAC name of 4-formylbenzoic acid;methoxymethane?
The IUPAC name of 4-formylbenzoic acid;methoxymethane (CID 145138975) is 4-formylbenzoic acid;methoxymethane.
What is the SMILES notation for 4-formylbenzoic acid;methoxymethane?
The canonical SMILES for 4-formylbenzoic acid;methoxymethane is COC.O=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-formylbenzoic acid;methoxymethane?
The InChIKey is ZMUUTIALSLKCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C2H6O/c9-5-6-1-3-7(4-2-6)8(10)11;1-3-2/h1-5H,(H,10,11);1-2H3.
What are the key properties of 4-formylbenzoic acid;methoxymethane?
4-formylbenzoic acid;methoxymethane has a molecular weight of 196.20 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylbenzoic acid;methoxymethane is sourced from PubChem (CID 145138975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).