(3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene

C27H42 — CID 143925025

About (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene

(3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene (PubChem CID 143925025) has the molecular formula C27H42 and a molecular weight of 366.63 g/mol. Its IUPAC name is (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene.

Molecular Properties

• Compound Name: (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene
• PubChem CID: 143925025
• Molecular Formula: C27H42
• Molecular Weight: 366.63 g/mol
• Exact Mass: 366.33
• IUPAC Name: (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene
• SMILES: C=C1CC/C(=C/C=C2\CCCC3(C)/C(=C\CCCC(C)C)CCC23)CC1C
• InChI: InChI=1S/C27H42/c1-20(2)9-6-7-11-25-16-17-26-24(10-8-18-27(25,26)5)15-14-23-13-12-21(3)22(4)19-23/h11,14-15,20,22,26H,3,6-10,12-13,16-19H2,1-2,4-5H3/b23-14-,24-15+,25-11-
• InChIKey: BBICHBRBJJJCHD-FLYAFKNOSA-N
• XLogP: 8.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.63
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene?

The IUPAC name of (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene (CID 143925025) is (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene.

What is the SMILES notation for (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene?

The canonical SMILES for (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene is C=C1CC/C(=C/C=C2\CCCC3(C)/C(=C\CCCC(C)C)CCC23)CC1C.

What is the InChIKey of (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene?

The InChIKey is BBICHBRBJJJCHD-FLYAFKNOSA-N. The full InChI is InChI=1S/C27H42/c1-20(2)9-6-7-11-25-16-17-26-24(10-8-18-27(25,26)5)15-14-23-13-12-21(3)22(4)19-23/h11,14-15,20,22,26H,3,6-10,12-13,16-19H2,1-2,4-5H3/b23-14-,24-15+,25-11-.

What are the key properties of (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene?

(3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene has a molecular weight of 366.63 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene is sourced from PubChem (CID 143925025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).