1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C27H32O6 — CID 67334201

About 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 67334201) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• PubChem CID: 67334201
• Molecular Formula: C27H32O6
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES: CCC(CC)(CC)Oc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
• InChI: InChI=1S/C27H32O6/c1-5-27(6-2,7-3)33-26-17-20(11-15-24(26)31)9-13-22(29)18-21(28)12-8-19-10-14-23(30)25(16-19)32-4/h8-17,30-31H,5-7,18H2,1-4H3
• InChIKey: FEFQOGKEKKBURX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The IUPAC name of 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 67334201) is 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

What is the SMILES notation for 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The canonical SMILES for 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is CCC(CC)(CC)Oc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O.

What is the InChIKey of 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

The InChIKey is FEFQOGKEKKBURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-5-27(6-2,7-3)33-26-17-20(11-15-24(26)31)9-13-22(29)18-21(28)12-8-19-10-14-23(30)25(16-19)32-4/h8-17,30-31H,5-7,18H2,1-4H3.

What are the key properties of 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione?

1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 452.55 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-ethylpentan-3-yloxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 67334201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).