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

C29H48O — CID 122600419

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

(4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 122600419) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is (4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

• Compound Name: (4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
• PubChem CID: 122600419
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: (4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
• SMILES: C=C1CCC(OCC)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)CCCC(C)C
• InChI: InChI=1S/C29H48O/c1-7-30-26-16-13-22(4)25(20-26)15-14-24-12-9-19-29(6)27(17-18-28(24)29)23(5)11-8-10-21(2)3/h14-15,21,23,26-28H,4,7-13,16-20H2,1-3,5-6H3/b24-14+,25-15+
• InChIKey: JQTULZUPUPURIC-KOJZRSEWSA-N
• XLogP: 8.66
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of (4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene (CID 122600419) is (4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene.

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

The canonical SMILES for (4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CCC(OCC)C/C1=C\C=C1/CCCC2(C)C1CCC2C(C)CCCC(C)C.

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

The InChIKey is JQTULZUPUPURIC-KOJZRSEWSA-N. The full InChI is InChI=1S/C29H48O/c1-7-30-26-16-13-22(4)25(20-26)15-14-24-12-9-19-29(6)27(17-18-28(24)29)23(5)11-8-10-21(2)3/h14-15,21,23,26-28H,4,7-13,16-20H2,1-3,5-6H3/b24-14+,25-15+.

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

(4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 412.70 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2E)-2-(5-ethoxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 122600419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).