ethyl 4-(3,5-diformylphenyl)but-3-ynoate

C14H12O4 — CID 170471533

IUPACethyl 4-(3,5-diformylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C=O)cc(C=O)c1
InChIInChI=1S/C14H12O4/c1-2-18-14(17)5-3-4-11-6-12(9-15)8-13(7-11)10-16/h6-10H,2,5H2,1H3
InChIKeyUXTLHIQJERCZKZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.62
Rot. Bonds4

About ethyl 4-(3,5-diformylphenyl)but-3-ynoate

ethyl 4-(3,5-diformylphenyl)but-3-ynoate (PubChem CID 170471533) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 4-(3,5-diformylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3,5-diformylphenyl)but-3-ynoate
PubChem CID170471533
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Nameethyl 4-(3,5-diformylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C=O)cc(C=O)c1
InChIInChI=1S/C14H12O4/c1-2-18-14(17)5-3-4-11-6-12(9-15)8-13(7-11)10-16/h6-10H,2,5H2,1H3
InChIKeyUXTLHIQJERCZKZ-UHFFFAOYSA-N
XLogP1.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methylbenzaldehyde
CID 12105
Isophthalaldehyde
CID 34777
Benzaldehyde, 3,5-dimethyl-
CID 34225
m-Ethylbenzaldehyde
CID 118623
3-Ethynylbenzaldehyde
CID 2771644
3-Vinylbenzaldehyde
CID 39390
Benzene-1,3,5-tricarboxaldehyde
CID 2747968
5-Methylbenzene-1,3-dicarbaldehyde
CID 13718941
3-Propylbenzaldehyde
CID 14148939
2-(3,5-Dimethylphenyl)-2-oxoacetaldehyde
CID 71757295
1,3-Diformyl-5-ethynylbenzene
CID 45083958
3-Phenylethynyl-benzaldehyde
CID 3145011

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-diformylphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3,5-diformylphenyl)but-3-ynoate (CID 170471533) is ethyl 4-(3,5-diformylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3,5-diformylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3,5-diformylphenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(C=O)cc(C=O)c1.
What is the InChIKey of ethyl 4-(3,5-diformylphenyl)but-3-ynoate?
The InChIKey is UXTLHIQJERCZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-2-18-14(17)5-3-4-11-6-12(9-15)8-13(7-11)10-16/h6-10H,2,5H2,1H3.
What are the key properties of ethyl 4-(3,5-diformylphenyl)but-3-ynoate?
ethyl 4-(3,5-diformylphenyl)but-3-ynoate has a molecular weight of 244.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-diformylphenyl)but-3-ynoate is sourced from PubChem (CID 170471533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).