3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene

C42H55NO2 — CID 169219456

About 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene

3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene (PubChem CID 169219456) has the molecular formula C42H55NO2 and a molecular weight of 605.91 g/mol. Its IUPAC name is 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene.

Molecular Properties

• Compound Name: 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene
• PubChem CID: 169219456
• Molecular Formula: C42H55NO2
• Molecular Weight: 605.91 g/mol
• Exact Mass: 605.42
• IUPAC Name: 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene
• SMILES: C=C/C(C)=C(C=C)/C(=C\C)C1=C(/C(=C/CC)c2ccccc2C)C(=C)NC1=O.CCCOC(CCC)CCCc1ccccc1
• InChI: InChI=1S/C26H29NO.C16H26O/c1-8-14-23(22-16-13-12-15-18(22)6)24-19(7)27-26(28)25(24)21(11-4)20(10-3)17(5)9-2;1-3-9-16(17-14-4-2)13-8-12-15-10-6-5-7-11-15/h9-16H,2-3,7-8H2,1,4-6H3,(H,27,28);5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3/b20-17+,21-11+,23-14+
• InChIKey: ONQMPWYRULQSCB-FVKZGNDUSA-N
• XLogP: 10.97
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.91
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene?

The IUPAC name of 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene (CID 169219456) is 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene.

What is the SMILES notation for 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene?

The canonical SMILES for 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene is C=C/C(C)=C(C=C)/C(=C\C)C1=C(/C(=C/CC)c2ccccc2C)C(=C)NC1=O.CCCOC(CCC)CCCc1ccccc1.

What is the InChIKey of 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene?

The InChIKey is ONQMPWYRULQSCB-FVKZGNDUSA-N. The full InChI is InChI=1S/C26H29NO.C16H26O/c1-8-14-23(22-16-13-12-15-18(22)6)24-19(7)27-26(28)25(24)21(11-4)20(10-3)17(5)9-2;1-3-9-16(17-14-4-2)13-8-12-15-10-6-5-7-11-15/h9-16H,2-3,7-8H2,1,4-6H3,(H,27,28);5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3/b20-17+,21-11+,23-14+;.

What are the key properties of 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene?

3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene has a molecular weight of 605.91 g/mol, XLogP of 10.97, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,4E)-4-ethenyl-5-methylhepta-2,4,6-trien-3-yl]-5-methylidene-4-[(E)-1-(2-methylphenyl)but-1-enyl]pyrrol-2-one;4-propoxyheptylbenzene is sourced from PubChem (CID 169219456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).