(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one

C33H48O5 — CID 70016346

About (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one

(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one (PubChem CID 70016346) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one
• PubChem CID: 70016346
• Molecular Formula: C33H48O5
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.35
• IUPAC Name: (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one
• SMILES: CCc1ccc(OCC(C)C)c(/C=C/C(=O)c2c(OCC(C)C)ccc(OCC(C)C)c2OCC(C)C)c1
• InChI: InChI=1S/C33H48O5/c1-10-26-11-14-29(35-18-22(2)3)27(17-26)12-13-28(34)32-30(36-19-23(4)5)15-16-31(37-20-24(6)7)33(32)38-21-25(8)9/h11-17,22-25H,10,18-21H2,1-9H3/b13-12+
• InChIKey: KMHHYWPBDQUJMA-OUKQBFOZSA-N
• XLogP: 8.28
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one (CID 70016346) is (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one is CCc1ccc(OCC(C)C)c(/C=C/C(=O)c2c(OCC(C)C)ccc(OCC(C)C)c2OCC(C)C)c1.

What is the InChIKey of (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one?

The InChIKey is KMHHYWPBDQUJMA-OUKQBFOZSA-N. The full InChI is InChI=1S/C33H48O5/c1-10-26-11-14-29(35-18-22(2)3)27(17-26)12-13-28(34)32-30(36-19-23(4)5)15-16-31(37-20-24(6)7)33(32)38-21-25(8)9/h11-17,22-25H,10,18-21H2,1-9H3/b13-12+.

What are the key properties of (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one?

(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one has a molecular weight of 524.74 g/mol, XLogP of 8.28, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 70016346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).