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

C30H52 — CID 142019823

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

(4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane (PubChem CID 142019823) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is (4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane.

Molecular Properties

• Compound Name: (4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane
• PubChem CID: 142019823
• Molecular Formula: C30H52
• Molecular Weight: 412.75 g/mol
• Exact Mass: 412.41
• IUPAC Name: (4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane
• SMILES: C=C1CCCC/C1=C/C=C1\CCCC2(C)C(C/C=C/CC(C)C)CCC12.CC.CC
• InChI: InChI=1S/C26H40.2C2H6/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;2*1-2/h5,8,15-16,20,24-25H,3,6-7,9-14,17-19H2,1-2,4H3;2*1-2H3/b8-5+,22-15-,23-16+
• InChIKey: CRODMHIOJLLHGV-WTWOCVBLSA-N
• XLogP: 10.23
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.75
LogP ≤ 5	10.23
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)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane?

The IUPAC name of (4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane (CID 142019823) is (4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane.

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

The canonical SMILES for (4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane is C=C1CCCC/C1=C/C=C1\CCCC2(C)C(C/C=C/CC(C)C)CCC12.CC.CC.

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

The InChIKey is CRODMHIOJLLHGV-WTWOCVBLSA-N. The full InChI is InChI=1S/C26H40.2C2H6/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;2*1-2/h5,8,15-16,20,24-25H,3,6-7,9-14,17-19H2,1-2,4H3;2*1-2H3/b8-5+,22-15-,23-16+;;.

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

(4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane has a molecular weight of 412.75 g/mol, XLogP of 10.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-7a-methyl-1-[(E)-5-methylhex-2-enyl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane is sourced from PubChem (CID 142019823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).