3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole

C25H35N — CID 137382550

About 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole

3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole (PubChem CID 137382550) has the molecular formula C25H35N and a molecular weight of 349.56 g/mol. Its IUPAC name is 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole.

Molecular Properties

• Compound Name: 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole
• PubChem CID: 137382550
• Molecular Formula: C25H35N
• Molecular Weight: 349.56 g/mol
• Exact Mass: 349.28
• IUPAC Name: 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole
• SMILES: C=C/C=C\C1=C(C=C)C(CC2C(C=C)=C(/C=C\C)N(C)C2C)C(CC)C1
• InChI: InChI=1S/C25H35N/c1-8-13-15-20-16-19(10-3)24(21(20)11-4)17-23-18(6)26(7)25(14-9-2)22(23)12-5/h8-9,11-15,18-19,23-24H,1,4-5,10,16-17H2,2-3,6-7H3/b14-9-,15-13-
• InChIKey: ADMOZOCSVAXVDA-KLSGKJEXSA-N
• XLogP: 6.61
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.56
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole?

The IUPAC name of 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole (CID 137382550) is 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole.

What is the SMILES notation for 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole?

The canonical SMILES for 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole is C=C/C=C\C1=C(C=C)C(CC2C(C=C)=C(/C=C\C)N(C)C2C)C(CC)C1.

What is the InChIKey of 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole?

The InChIKey is ADMOZOCSVAXVDA-KLSGKJEXSA-N. The full InChI is InChI=1S/C25H35N/c1-8-13-15-20-16-19(10-3)24(21(20)11-4)17-23-18(6)26(7)25(14-9-2)22(23)12-5/h8-9,11-15,18-19,23-24H,1,4-5,10,16-17H2,2-3,6-7H3/b14-9-,15-13-.

What are the key properties of 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole?

3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole has a molecular weight of 349.56 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(1Z)-buta-1,3-dienyl]-2-ethenyl-5-ethylcyclopent-2-en-1-yl]methyl]-4-ethenyl-1,2-dimethyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole is sourced from PubChem (CID 137382550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).