methyl 4-(5-formyl-2-methylphenyl)but-3-enoate

C13H14O3 — CID 170500810

IUPACmethyl 4-(5-formyl-2-methylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(C=O)ccc1C
InChIInChI=1S/C13H14O3/c1-10-6-7-11(9-14)8-12(10)4-3-5-13(15)16-2/h3-4,6-9H,5H2,1-2H3
InChIKeyMEOPMKQFLVNYDN-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.38
Rot. Bonds4

About methyl 4-(5-formyl-2-methylphenyl)but-3-enoate

methyl 4-(5-formyl-2-methylphenyl)but-3-enoate (PubChem CID 170500810) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 4-(5-formyl-2-methylphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(5-formyl-2-methylphenyl)but-3-enoate
PubChem CID170500810
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 4-(5-formyl-2-methylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(C=O)ccc1C
InChIInChI=1S/C13H14O3/c1-10-6-7-11(9-14)8-12(10)4-3-5-13(15)16-2/h3-4,6-9H,5H2,1-2H3
InChIKeyMEOPMKQFLVNYDN-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-formyl-2-methylphenyl)but-3-enoate?
The IUPAC name of methyl 4-(5-formyl-2-methylphenyl)but-3-enoate (CID 170500810) is methyl 4-(5-formyl-2-methylphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(5-formyl-2-methylphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(5-formyl-2-methylphenyl)but-3-enoate is COC(=O)CC=Cc1cc(C=O)ccc1C.
What is the InChIKey of methyl 4-(5-formyl-2-methylphenyl)but-3-enoate?
The InChIKey is MEOPMKQFLVNYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10-6-7-11(9-14)8-12(10)4-3-5-13(15)16-2/h3-4,6-9H,5H2,1-2H3.
What are the key properties of methyl 4-(5-formyl-2-methylphenyl)but-3-enoate?
methyl 4-(5-formyl-2-methylphenyl)but-3-enoate has a molecular weight of 218.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-formyl-2-methylphenyl)but-3-enoate is sourced from PubChem (CID 170500810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).