methyl 4-formylbenzoate

C9H8O3 — CID 15294

IUPACmethyl 4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
InChIKeyFEIOASZZURHTHB-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.29
Rot. Bonds2

About methyl 4-formylbenzoate

methyl 4-formylbenzoate (PubChem CID 15294) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 4-formylbenzoate.

Molecular Properties

Compound Namemethyl 4-formylbenzoate
PubChem CID15294
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Namemethyl 4-formylbenzoate
SMILESCOC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
InChIKeyFEIOASZZURHTHB-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
Diethyl Phthalate
CID 6781
Dimethyl Phthalate
CID 8554
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
P-Toluic Acid
CID 7470
Dipropyl phthalate
CID 8559
Hexyl benzoate
CID 23235
Diallyl phthalate
CID 8560
Di-(2-ethylhexyl) terephthalate
CID 22932
Dimethyl isophthalate
CID 15088

Frequently Asked Questions

What is the IUPAC name of methyl 4-formylbenzoate?
The IUPAC name of methyl 4-formylbenzoate (CID 15294) is methyl 4-formylbenzoate.
What is the SMILES notation for methyl 4-formylbenzoate?
The canonical SMILES for methyl 4-formylbenzoate is COC(=O)c1ccc(C=O)cc1.
What is the InChIKey of methyl 4-formylbenzoate?
The InChIKey is FEIOASZZURHTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3.
What are the key properties of methyl 4-formylbenzoate?
methyl 4-formylbenzoate has a molecular weight of 164.16 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formylbenzoate is sourced from PubChem (CID 15294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).