(4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

C29H48 — CID 143831302

About (4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene

(4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 143831302) has the molecular formula C29H48 and a molecular weight of 396.70 g/mol. Its IUPAC name is (4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

• Compound Name: (4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
• PubChem CID: 143831302
• Molecular Formula: C29H48
• Molecular Weight: 396.70 g/mol
• Exact Mass: 396.38
• IUPAC Name: (4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
• SMILES: C=C1CC/C(=C/C=C2\CCCC3(CC)C2CCC3C(C)CCCC(C)C)CC1C
• InChI: InChI=1S/C29H48/c1-7-29-19-9-12-26(16-15-25-14-13-22(4)24(6)20-25)28(29)18-17-27(29)23(5)11-8-10-21(2)3/h15-16,21,23-24,27-28H,4,7-14,17-20H2,1-3,5-6H3/b25-15-,26-16+
• InChIKey: QVTWENSEQXGVPX-WFOJNGAISA-N
• XLogP: 9.28
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.70
LogP ≤ 5	9.28
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-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene?

The IUPAC name of (4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene (CID 143831302) is (4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene.

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

The canonical SMILES for (4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CC/C(=C/C=C2\CCCC3(CC)C2CCC3C(C)CCCC(C)C)CC1C.

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

The InChIKey is QVTWENSEQXGVPX-WFOJNGAISA-N. The full InChI is InChI=1S/C29H48/c1-7-29-19-9-12-26(16-15-25-14-13-22(4)24(6)20-25)28(29)18-17-27(29)23(5)11-8-10-21(2)3/h15-16,21,23-24,27-28H,4,7-14,17-20H2,1-3,5-6H3/b25-15-,26-16+.

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

(4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 396.70 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-7a-ethyl-1-(6-methylheptan-2-yl)-4-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 143831302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).