1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene

C36H34O4 — CID 102237627

About 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene

1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene (PubChem CID 102237627) has the molecular formula C36H34O4 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene.

Molecular Properties

• Compound Name: 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene
• PubChem CID: 102237627
• Molecular Formula: C36H34O4
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene
• SMILES: C#CC1=CCC(C#CC2=C(COC)C(C#CC3=C(COC)C(C#CC4=C(COC)C=CC4)=CC3)=CC2)=C1COC
• InChI: InChI=1S/C36H34O4/c1-6-26-10-12-28(34(26)23-38-3)14-15-30-18-20-32(36(30)25-40-5)21-19-31-17-16-29(35(31)24-39-4)13-11-27-8-7-9-33(27)22-37-2/h1,7,9-10,16,20H,8,12,17-18,22-25H2,2-5H3
• InChIKey: MDDFCSKJDKFNNZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene?

The IUPAC name of 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene (CID 102237627) is 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene.

What is the SMILES notation for 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene?

The canonical SMILES for 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene is C#CC1=CCC(C#CC2=C(COC)C(C#CC3=C(COC)C(C#CC4=C(COC)C=CC4)=CC3)=CC2)=C1COC.

What is the InChIKey of 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene?

The InChIKey is MDDFCSKJDKFNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O4/c1-6-26-10-12-28(34(26)23-38-3)14-15-30-18-20-32(36(30)25-40-5)21-19-31-17-16-29(35(31)24-39-4)13-11-27-8-7-9-33(27)22-37-2/h1,7,9-10,16,20H,8,12,17-18,22-25H2,2-5H3.

What are the key properties of 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene?

1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene has a molecular weight of 530.66 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-5-(methoxymethyl)cyclopenta-1,4-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene is sourced from PubChem (CID 102237627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).