[8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C31H36O5 — CID 145451136

About [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 145451136) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 145451136
• Molecular Formula: C31H36O5
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.26
• IUPAC Name: [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(/C=C/C(=O)OC2CCC3C(CC2)C3c2ccc(/C=C/C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C31H36O5/c1-31(2,3)36-29(33)20-10-21-5-11-23(12-6-21)30-26-17-15-25(16-18-27(26)30)35-28(32)19-9-22-7-13-24(34-4)14-8-22/h5-14,19-20,25-27,30H,15-18H2,1-4H3/b19-9+,20-10+
• InChIKey: YUENCYJSBBFOEK-LQGKIZFRSA-N
• XLogP: 6.58
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 145451136) is [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC2CCC3C(CC2)C3c2ccc(/C=C/C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is YUENCYJSBBFOEK-LQGKIZFRSA-N. The full InChI is InChI=1S/C31H36O5/c1-31(2,3)36-29(33)20-10-21-5-11-23(12-6-21)30-26-17-15-25(16-18-27(26)30)35-28(32)19-9-22-7-13-24(34-4)14-8-22/h5-14,19-20,25-27,30H,15-18H2,1-4H3/b19-9+,20-10+.

What are the key properties of [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?

[8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 488.62 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4-bicyclo[5.1.0]octanyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 145451136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).