3-(3,5-dimethoxyphenyl)but-2-enal

C12H14O3 — CID 57055775

IUPAC3-(3,5-dimethoxyphenyl)but-2-enal
SMILESCOc1cc(OC)cc(C(C)=CC=O)c1
InChIInChI=1S/C12H14O3/c1-9(4-5-13)10-6-11(14-2)8-12(7-10)15-3/h4-8H,1-3H3
InChIKeyUYOLZRSOTXAXTO-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.31
Rot. Bonds4

About 3-(3,5-dimethoxyphenyl)but-2-enal

3-(3,5-dimethoxyphenyl)but-2-enal (PubChem CID 57055775) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)but-2-enal.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)but-2-enal
PubChem CID57055775
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(3,5-dimethoxyphenyl)but-2-enal
SMILESCOc1cc(OC)cc(C(C)=CC=O)c1
InChIInChI=1S/C12H14O3/c1-9(4-5-13)10-6-11(14-2)8-12(7-10)15-3/h4-8H,1-3H3
InChIKeyUYOLZRSOTXAXTO-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)but-2-enal?
The IUPAC name of 3-(3,5-dimethoxyphenyl)but-2-enal (CID 57055775) is 3-(3,5-dimethoxyphenyl)but-2-enal.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)but-2-enal?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)but-2-enal is COc1cc(OC)cc(C(C)=CC=O)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)but-2-enal?
The InChIKey is UYOLZRSOTXAXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(4-5-13)10-6-11(14-2)8-12(7-10)15-3/h4-8H,1-3H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)but-2-enal?
3-(3,5-dimethoxyphenyl)but-2-enal has a molecular weight of 206.24 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)but-2-enal is sourced from PubChem (CID 57055775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).