2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole

C34H53N — CID 88855686

About 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole

2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole (PubChem CID 88855686) has the molecular formula C34H53N and a molecular weight of 475.81 g/mol. Its IUPAC name is 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole.

Molecular Properties

• Compound Name: 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole
• PubChem CID: 88855686
• Molecular Formula: C34H53N
• Molecular Weight: 475.81 g/mol
• Exact Mass: 475.42
• IUPAC Name: 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole
• SMILES: C=C/C(=C\C1C(CC)C2C=CCCC2N1C1CC=CCC1)C(C=C)CCC(C)C1CCC(C)CC1
• InChI: InChI=1S/C34H53N/c1-6-27(23-20-26(5)29-21-18-25(4)19-22-29)28(7-2)24-34-31(8-3)32-16-12-13-17-33(32)35(34)30-14-10-9-11-15-30/h6-7,9-10,12,16,24-27,29-34H,1-2,8,11,13-15,17-23H2,3-5H3/b28-24+
• InChIKey: FNORGTGZGJJNGA-ZZIIXHQDSA-N
• XLogP: 9.30
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.81
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole?

The IUPAC name of 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole (CID 88855686) is 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole.

What is the SMILES notation for 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole?

The canonical SMILES for 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole is C=C/C(=C\C1C(CC)C2C=CCCC2N1C1CC=CCC1)C(C=C)CCC(C)C1CCC(C)CC1.

What is the InChIKey of 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole?

The InChIKey is FNORGTGZGJJNGA-ZZIIXHQDSA-N. The full InChI is InChI=1S/C34H53N/c1-6-27(23-20-26(5)29-21-18-25(4)19-22-29)28(7-2)24-34-31(8-3)32-16-12-13-17-33(32)35(34)30-14-10-9-11-15-30/h6-7,9-10,12,16,24-27,29-34H,1-2,8,11,13-15,17-23H2,3-5H3/b28-24+.

What are the key properties of 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole?

2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole has a molecular weight of 475.81 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2,3-bis(ethenyl)-6-(4-methylcyclohexyl)hept-1-enyl]-1-cyclohex-3-en-1-yl-3-ethyl-2,3,3a,6,7,7a-hexahydroindole is sourced from PubChem (CID 88855686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).