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

C24H33N — CID 134188176

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

2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole (PubChem CID 134188176) has the molecular formula C24H33N and a molecular weight of 335.54 g/mol. Its IUPAC name is 2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole.

Molecular Properties

• Compound Name: 2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole
• PubChem CID: 134188176
• Molecular Formula: C24H33N
• Molecular Weight: 335.54 g/mol
• Exact Mass: 335.26
• IUPAC Name: 2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole
• SMILES: C=C/C=C\C1=C(C=C)CCC(C2C(CC)C(C=C)=C(/C=C\C)N2C)C1
• InChI: InChI=1S/C24H33N/c1-7-12-14-19-17-20(16-15-18(19)9-3)24-22(11-5)21(10-4)23(13-8-2)25(24)6/h7-10,12-14,20,22,24H,1,3-4,11,15-17H2,2,5-6H3/b13-8-,14-12-
• InChIKey: HOZBZRWYCSBYDS-FTLKULPESA-N
• XLogP: 6.37
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	335.54
LogP ≤ 5	6.37
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 2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole?

The IUPAC name of 2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole (CID 134188176) is 2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole.

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

The canonical SMILES for 2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole is C=C/C=C\C1=C(C=C)CCC(C2C(CC)C(C=C)=C(/C=C\C)N2C)C1.

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

The InChIKey is HOZBZRWYCSBYDS-FTLKULPESA-N. The full InChI is InChI=1S/C24H33N/c1-7-12-14-19-17-20(16-15-18(19)9-3)24-22(11-5)21(10-4)23(13-8-2)25(24)6/h7-10,12-14,20,22,24H,1,3-4,11,15-17H2,2,5-6H3/b13-8-,14-12-.

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

2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole has a molecular weight of 335.54 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1Z)-buta-1,3-dienyl]-4-ethenylcyclohex-3-en-1-yl]-4-ethenyl-3-ethyl-1-methyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrole is sourced from PubChem (CID 134188176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).