but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate

C35H42O5 — CID 176928980

About but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate

but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate (PubChem CID 176928980) has the molecular formula C35H42O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate.

Molecular Properties

• Compound Name: but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate
• PubChem CID: 176928980
• Molecular Formula: C35H42O5
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.30
• IUPAC Name: but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate
• SMILES: C=CCC.CC(C)=Cc1ccc(COc2ccc(COC(=O)CCC(=O)OC(C)(C)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H34O5.C4H8/c1-23(2)20-24-10-12-25(13-11-24)21-34-28-16-14-26(15-17-28)22-35-29(32)18-19-30(33)36-31(3,4)27-8-6-5-7-9-27;1-3-4-2/h5-17,20H,18-19,21-22H2,1-4H3;3H,1,4H2,2H3
• InChIKey: IMRXBSIQJLLTQN-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate?

The IUPAC name of but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate (CID 176928980) is but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate.

What is the SMILES notation for but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate?

The canonical SMILES for but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate is C=CCC.CC(C)=Cc1ccc(COc2ccc(COC(=O)CCC(=O)OC(C)(C)c3ccccc3)cc2)cc1.

What is the InChIKey of but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate?

The InChIKey is IMRXBSIQJLLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O5.C4H8/c1-23(2)20-24-10-12-25(13-11-24)21-34-28-16-14-26(15-17-28)22-35-29(32)18-19-30(33)36-31(3,4)27-8-6-5-7-9-27;1-3-4-2/h5-17,20H,18-19,21-22H2,1-4H3;3H,1,4H2,2H3.

What are the key properties of but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate?

but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate has a molecular weight of 542.72 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-ene;1-O-[[4-[[4-(2-methylprop-1-enyl)phenyl]methoxy]phenyl]methyl] 4-O-(2-phenylpropan-2-yl) butanedioate is sourced from PubChem (CID 176928980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).