2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate

C23H28O4 — CID 155219871

About 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate

2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate (PubChem CID 155219871) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate
• PubChem CID: 155219871
• Molecular Formula: C23H28O4
• Molecular Weight: 368.47 g/mol
• Exact Mass: 368.20
• IUPAC Name: 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(C)C1=CC=C(C2=CC=C(OC(=O)C(=C)C)CC2)CC1
• InChI: InChI=1S/C23H28O4/c1-15(2)22(24)26-14-17(5)18-6-8-19(9-7-18)20-10-12-21(13-11-20)27-23(25)16(3)4/h6,8,10,12,17H,1,3,7,9,11,13-14H2,2,4-5H3
• InChIKey: PSCMFESLTGOBSA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate (CID 155219871) is 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)C1=CC=C(C2=CC=C(OC(=O)C(=C)C)CC2)CC1.

What is the InChIKey of 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate?

The InChIKey is PSCMFESLTGOBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-15(2)22(24)26-14-17(5)18-6-8-19(9-7-18)20-10-12-21(13-11-20)27-23(25)16(3)4/h6,8,10,12,17H,1,3,7,9,11,13-14H2,2,4-5H3.

What are the key properties of 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate?

2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155219871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).