[4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

C30H28O6 — CID 145309455

About [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 145309455) has the molecular formula C30H28O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 145309455
• Molecular Formula: C30H28O6
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.19
• IUPAC Name: [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(/C=C(/OC(=O)C(=C)C)C(=C)c1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1)OC(=O)C(=C)C
• InChI: InChI=1S/C30H28O6/c1-18(2)28(31)34-21(7)17-27(36-30(33)20(5)6)22(8)23-9-11-24(12-10-23)25-13-15-26(16-14-25)35-29(32)19(3)4/h9-17H,1,3,5,7-8H2,2,4,6H3/b27-17+
• InChIKey: LWGKHUCXFHNPHG-WPWMEQJKSA-N
• XLogP: 6.48
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate (CID 145309455) is [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(/C=C(/OC(=O)C(=C)C)C(=C)c1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1)OC(=O)C(=C)C.

What is the InChIKey of [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is LWGKHUCXFHNPHG-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H28O6/c1-18(2)28(31)34-21(7)17-27(36-30(33)20(5)6)22(8)23-9-11-24(12-10-23)25-13-15-26(16-14-25)35-29(32)19(3)4/h9-17H,1,3,5,7-8H2,2,4,6H3/b27-17+.

What are the key properties of [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 484.55 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(3E)-3,5-bis(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145309455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).