[(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene

C27H34O2 — CID 102405534

About [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene

[(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene (PubChem CID 102405534) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene.

Molecular Properties

• Compound Name: [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene
• PubChem CID: 102405534
• Molecular Formula: C27H34O2
• Molecular Weight: 390.57 g/mol
• Exact Mass: 390.26
• IUPAC Name: [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene
• SMILES: COC(/C=C/c1ccccc1)=C(\O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
• InChI: InChI=1S/C27H34O2/c1-20(2)24-17-15-21(3)19-26(24)29-27(23-13-9-6-10-14-23)25(28-4)18-16-22-11-7-5-8-12-22/h5-14,16,18,20-21,24,26H,15,17,19H2,1-4H3/b18-16+,27-25-/t21-,24+,26-/m1/s1
• InChIKey: IAXKWHAZWMLXAY-UDGXKFEUSA-N
• XLogP: 7.19
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.57
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene?

The IUPAC name of [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene (CID 102405534) is [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene.

What is the SMILES notation for [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene?

The canonical SMILES for [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene is COC(/C=C/c1ccccc1)=C(\O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.

What is the InChIKey of [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene?

The InChIKey is IAXKWHAZWMLXAY-UDGXKFEUSA-N. The full InChI is InChI=1S/C27H34O2/c1-20(2)24-17-15-21(3)19-26(24)29-27(23-13-9-6-10-14-23)25(28-4)18-16-22-11-7-5-8-12-22/h5-14,16,18,20-21,24,26H,15,17,19H2,1-4H3/b18-16+,27-25-/t21-,24+,26-/m1/s1.

What are the key properties of [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene?

[(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene has a molecular weight of 390.57 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,3E)-2-methoxy-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 102405534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).