(E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one

C13H16O4 — CID 14162647

IUPAC(E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3/b6-5+
InChIKeyZJNUBHSFFWAWTP-AATRIKPKSA-N
MW236.27 g/mol
LogP2.47
Rot. Bonds5

About (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one

(E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one (PubChem CID 14162647) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one
PubChem CID14162647
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1c(OC)cc(OC)cc1OC
InChIInChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3/b6-5+
InChIKeyZJNUBHSFFWAWTP-AATRIKPKSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one (CID 14162647) is (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one is C/C=C/C(=O)c1c(OC)cc(OC)cc1OC.
What is the InChIKey of (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one?
The InChIKey is ZJNUBHSFFWAWTP-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3/b6-5+.
What are the key properties of (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one?
(E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 14162647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).