(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

C28H34O4 — CID 118730771

About (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 118730771) has the molecular formula C28H34O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 118730771
• Molecular Formula: C28H34O4
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.25
• IUPAC Name: (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC)c(C/C=C(\C)CCC=C(C)C)c2OC)cc1
• InChI: InChI=1S/C28H34O4/c1-20(2)8-7-9-21(3)10-16-25-27(31-5)19-17-24(28(25)32-6)26(29)18-13-22-11-14-23(30-4)15-12-22/h8,10-15,17-19H,7,9,16H2,1-6H3/b18-13+,21-10+
• InChIKey: DYAMLAYKVSKXNZ-MHQDQBLBSA-N
• XLogP: 6.84
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 118730771) is (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c(C/C=C(\C)CCC=C(C)C)c2OC)cc1.

What is the InChIKey of (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is DYAMLAYKVSKXNZ-MHQDQBLBSA-N. The full InChI is InChI=1S/C28H34O4/c1-20(2)8-7-9-21(3)10-16-25-27(31-5)19-17-24(28(25)32-6)26(29)18-13-22-11-14-23(30-4)15-12-22/h8,10-15,17-19H,7,9,16H2,1-6H3/b18-13+,21-10+.

What are the key properties of (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 434.58 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 118730771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).