tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol

C28H36O5 — CID 87583156

About tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol

tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol (PubChem CID 87583156) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol
• PubChem CID: 87583156
• Molecular Formula: C28H36O5
• Molecular Weight: 452.59 g/mol
• Exact Mass: 452.26
• IUPAC Name: tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol
• SMILES: C=C(C)C(=O)OC(C)(C)C.CCOC(C)Oc1ccc(C=CC=Cc2ccc(O)cc2)cc1
• InChI: InChI=1S/C20H22O3.C8H14O2/c1-3-22-16(2)23-20-14-10-18(11-15-20)7-5-4-6-17-8-12-19(21)13-9-17;1-6(2)7(9)10-8(3,4)5/h4-16,21H,3H2,1-2H3;1H2,2-5H3
• InChIKey: SIAXXVWNEFQTQX-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.59
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol?

The IUPAC name of tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol (CID 87583156) is tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol.

What is the SMILES notation for tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol?

The canonical SMILES for tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol is C=C(C)C(=O)OC(C)(C)C.CCOC(C)Oc1ccc(C=CC=Cc2ccc(O)cc2)cc1.

What is the InChIKey of tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol?

The InChIKey is SIAXXVWNEFQTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3.C8H14O2/c1-3-22-16(2)23-20-14-10-18(11-15-20)7-5-4-6-17-8-12-19(21)13-9-17;1-6(2)7(9)10-8(3,4)5/h4-16,21H,3H2,1-2H3;1H2,2-5H3.

What are the key properties of tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol?

tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol has a molecular weight of 452.59 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methylprop-2-enoate;4-[4-[4-(1-ethoxyethoxy)phenyl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 87583156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).