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

C₂₉H₃₄O₄ — CID 155219860

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

[4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 155219860) has the molecular formula C₂₉H₃₄O₄ and a molecular weight of 446.59 g/mol. Its IUPAC name is [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
• PubChem CID: 155219860
• Molecular Formula: C₂₉H₃₄O₄
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.25
• IUPAC Name: [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OC1=CC=C(C(C)(C)CC2=CC=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1
• InChI: InChI=1S/C29H34O4/c1-6-27(30)32-25-17-13-24(14-18-25)29(4,5)19-21-7-9-22(10-8-21)23-11-15-26(16-12-23)33-28(31)20(2)3/h6-7,9,11,13,15,17H,1-2,8,10,12,14,16,18-19H2,3-5H3
• InChIKey: CPXJFZCJIVKEFS-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	7.11
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 [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate (CID 155219860) is [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is C=CC(=O)OC1=CC=C(C(C)(C)CC2=CC=C(C3=CC=C(OC(=O)C(=C)C)CC3)CC2)CC1.

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

The InChIKey is CPXJFZCJIVKEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4/c1-6-27(30)32-25-17-13-24(14-18-25)29(4,5)19-21-7-9-22(10-8-21)23-11-15-26(16-12-23)33-28(31)20(2)3/h6-7,9,11,13,15,17H,1-2,8,10,12,14,16,18-19H2,3-5H3.

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

[4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 446.59 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-methyl-2-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)propyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155219860 — identifiers, structure, computed properties (public domain)

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