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

C29H34O5 — CID 155219892

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

3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate (PubChem CID 155219892) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate
• PubChem CID: 155219892
• Molecular Formula: C29H34O5
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.24
• IUPAC Name: 3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)OC1=CC=C(C2=CC=C(COC3=CC=C(CCCOC(=O)C(=C)C)CC3)CC2)CC1
• InChI: InChI=1S/C29H34O5/c1-4-28(30)34-27-17-13-25(14-18-27)24-11-7-23(8-12-24)20-33-26-15-9-22(10-16-26)6-5-19-32-29(31)21(2)3/h4,7,9,11,13,15,17H,1-2,5-6,8,10,12,14,16,18-20H2,3H3
• InChIKey: COZMRFYSJQJBNW-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate (CID 155219892) is 3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate is C=CC(=O)OC1=CC=C(C2=CC=C(COC3=CC=C(CCCOC(=O)C(=C)C)CC3)CC2)CC1.

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

The InChIKey is COZMRFYSJQJBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c1-4-28(30)34-27-17-13-25(14-18-27)24-11-7-23(8-12-24)20-33-26-15-9-22(10-16-26)6-5-19-32-29(31)21(2)3/h4,7,9,11,13,15,17H,1-2,5-6,8,10,12,14,16,18-20H2,3H3.

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

3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate has a molecular weight of 462.59 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(4-prop-2-enoyloxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]cyclohexa-1,3-dien-1-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155219892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).