1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene

C30H38O — CID 67677298

About 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene

1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene (PubChem CID 67677298) has the molecular formula C30H38O and a molecular weight of 414.63 g/mol. Its IUPAC name is 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene
• PubChem CID: 67677298
• Molecular Formula: C30H38O
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.29
• IUPAC Name: 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene
• SMILES: C=CCCOCc1ccc(-c2ccc(CCC=CC3CCC(/C=C/C)CC3)cc2)cc1
• InChI: InChI=1S/C30H38O/c1-3-5-23-31-24-28-17-21-30(22-18-28)29-19-15-27(16-20-29)10-7-6-9-26-13-11-25(8-4-2)12-14-26/h3-4,6,8-9,15-22,25-26H,1,5,7,10-14,23-24H2,2H3/b8-4+,9-6?
• InChIKey: WMONDIPHJHSIRQ-SRMIVPTFSA-N
• XLogP: 8.32
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene?

The IUPAC name of 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene (CID 67677298) is 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene.

What is the SMILES notation for 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene?

The canonical SMILES for 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene is C=CCCOCc1ccc(-c2ccc(CCC=CC3CCC(/C=C/C)CC3)cc2)cc1.

What is the InChIKey of 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene?

The InChIKey is WMONDIPHJHSIRQ-SRMIVPTFSA-N. The full InChI is InChI=1S/C30H38O/c1-3-5-23-31-24-28-17-21-30(22-18-28)29-19-15-27(16-20-29)10-7-6-9-26-13-11-25(8-4-2)12-14-26/h3-4,6,8-9,15-22,25-26H,1,5,7,10-14,23-24H2,2H3/b8-4+,9-6?.

What are the key properties of 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene?

1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene has a molecular weight of 414.63 g/mol, XLogP of 8.32, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(but-3-enoxymethyl)-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]but-3-enyl]phenyl]benzene is sourced from PubChem (CID 67677298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).