3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C14H18O3 — CID 76951280

IUPAC3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCCOC=CC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C14H18O3/c1-4-16-10-9-14(15)12-5-7-13(8-6-12)17-11(2)3/h5-11H,4H2,1-3H3
InChIKeyLUWNLKYOTGQGAW-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.21
Rot. Bonds6

About 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 76951280) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID76951280
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCCOC=CC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C14H18O3/c1-4-16-10-9-14(15)12-5-7-13(8-6-12)17-11(2)3/h5-11H,4H2,1-3H3
InChIKeyLUWNLKYOTGQGAW-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 76951280) is 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is CCOC=CC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is LUWNLKYOTGQGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-16-10-9-14(15)12-5-7-13(8-6-12)17-11(2)3/h5-11H,4H2,1-3H3.
What are the key properties of 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 234.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 76951280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).