5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one

C23H30O5 — CID 146682212

About 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one

5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one (PubChem CID 146682212) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one.

Molecular Properties

• Compound Name: 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one
• PubChem CID: 146682212
• Molecular Formula: C23H30O5
• Molecular Weight: 386.49 g/mol
• Exact Mass: 386.21
• IUPAC Name: 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one
• SMILES: CCOC1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1
• InChI: InChI=1S/C23H30O5/c1-5-27-23(20-14-19(24)12-13-21(20)25)15-18(22(26)28-23)11-7-10-17(4)9-6-8-16(2)3/h8,10,12-15,24-25H,5-7,9,11H2,1-4H3/b17-10+
• InChIKey: OEZBWVDBROYJOW-LICLKQGHSA-N
• XLogP: 5.24
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one?

The IUPAC name of 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one (CID 146682212) is 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one.

What is the SMILES notation for 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one?

The canonical SMILES for 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one is CCOC1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1.

What is the InChIKey of 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one?

The InChIKey is OEZBWVDBROYJOW-LICLKQGHSA-N. The full InChI is InChI=1S/C23H30O5/c1-5-27-23(20-14-19(24)12-13-21(20)25)15-18(22(26)28-23)11-7-10-17(4)9-6-8-16(2)3/h8,10,12-15,24-25H,5-7,9,11H2,1-4H3/b17-10+.

What are the key properties of 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one?

5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one has a molecular weight of 386.49 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one is sourced from PubChem (CID 146682212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).