methyl 3-(2-formyl-4-methoxyphenyl)propanoate

C12H14O4 — CID 87139942

IUPACmethyl 3-(2-formyl-4-methoxyphenyl)propanoate
SMILESCOC(=O)CCc1ccc(OC)cc1C=O
InChIInChI=1S/C12H14O4/c1-15-11-5-3-9(10(7-11)8-13)4-6-12(14)16-2/h3,5,7-8H,4,6H2,1-2H3
InChIKeyAOSGDJNPDIQNMH-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.61
Rot. Bonds5

About methyl 3-(2-formyl-4-methoxyphenyl)propanoate

methyl 3-(2-formyl-4-methoxyphenyl)propanoate (PubChem CID 87139942) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-(2-formyl-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-formyl-4-methoxyphenyl)propanoate
PubChem CID87139942
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 3-(2-formyl-4-methoxyphenyl)propanoate
SMILESCOC(=O)CCc1ccc(OC)cc1C=O
InChIInChI=1S/C12H14O4/c1-15-11-5-3-9(10(7-11)8-13)4-6-12(14)16-2/h3,5,7-8H,4,6H2,1-2H3
InChIKeyAOSGDJNPDIQNMH-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-methoxybenzaldehyde
CID 10631601
N-[(2-formyl-4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 14713110
2-(aminooxymethyl)-5-methoxybenzaldehyde
CID 117278594
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
ethane;methyl 3-[4-(3-formyl-4-methoxyphenoxy)-3,5-dimethylphenyl]propanoate
CID 144504699
3-[4-(difluoromethoxy)-2-formylphenyl]propanoic acid
CID 118829937
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
methyl 3-(7-methoxy-2-methylquinolin-4-yl)propanoate
CID 82578206
methyl 3-(6-methoxy-1-methylindol-3-yl)propanoate
CID 71520642
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
2-[4-formyl-3-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118833423

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-formyl-4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-(2-formyl-4-methoxyphenyl)propanoate (CID 87139942) is methyl 3-(2-formyl-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(2-formyl-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(2-formyl-4-methoxyphenyl)propanoate is COC(=O)CCc1ccc(OC)cc1C=O.
What is the InChIKey of methyl 3-(2-formyl-4-methoxyphenyl)propanoate?
The InChIKey is AOSGDJNPDIQNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-11-5-3-9(10(7-11)8-13)4-6-12(14)16-2/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of methyl 3-(2-formyl-4-methoxyphenyl)propanoate?
methyl 3-(2-formyl-4-methoxyphenyl)propanoate has a molecular weight of 222.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-formyl-4-methoxyphenyl)propanoate is sourced from PubChem (CID 87139942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).