(4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

C26H40 — CID 143647718

About (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

(4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 143647718) has the molecular formula C26H40 and a molecular weight of 352.61 g/mol. Its IUPAC name is (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

• Compound Name: (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
• PubChem CID: 143647718
• Molecular Formula: C26H40
• Molecular Weight: 352.61 g/mol
• Exact Mass: 352.31
• IUPAC Name: (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
• SMILES: C=C1CCCC/C1=C/C=C1\CCC[C@]2(C)C(C/C=C/CC(C)C)CCC12
• InChI: InChI=1S/C26H40/c1-20(2)10-5-8-14-24-17-18-25-23(13-9-19-26(24,25)4)16-15-22-12-7-6-11-21(22)3/h5,8,15-16,20,24-25H,3,6-7,9-14,17-19H2,1-2,4H3/b8-5+,22-15-,23-16+/t24?,25?,26-/m1/s1
• InChIKey: DZFZAISAUXGXOA-GVBDZVJCSA-N
• XLogP: 8.18
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.61
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?

The IUPAC name of (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 143647718) is (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

What is the SMILES notation for (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?

The canonical SMILES for (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CCCC/C1=C/C=C1\CCC[C@]2(C)C(C/C=C/CC(C)C)CCC12.

What is the InChIKey of (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?

The InChIKey is DZFZAISAUXGXOA-GVBDZVJCSA-N. The full InChI is InChI=1S/C26H40/c1-20(2)10-5-8-14-24-17-18-25-23(13-9-19-26(24,25)4)16-15-22-12-7-6-11-21(22)3/h5,8,15-16,20,24-25H,3,6-7,9-14,17-19H2,1-2,4H3/b8-5+,22-15-,23-16+/t24?,25?,26-/m1/s1.

What are the key properties of (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?

(4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 352.61 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,7aR)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 143647718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).