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

C27H26O3 — CID 102237624

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

1-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene (PubChem CID 102237624) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-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-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene
• PubChem CID: 102237624
• Molecular Formula: C27H26O3
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.19
• IUPAC Name: 1-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-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=CC3)=CC2)=C1COC
• InChI: InChI=1S/C27H26O3/c1-5-20-9-11-22(26(20)18-29-3)13-14-24-16-15-23(27(24)19-30-4)12-10-21-7-6-8-25(21)17-28-2/h1,6,8-9,15H,7,11,16-19H2,2-4H3
• InChIKey: GPKNLFRGQHGYSB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-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-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]-2-(methoxymethyl)-3-[2-[2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]cyclopenta-1,3-diene (CID 102237624) is 1-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-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-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-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-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-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=CC3)=CC2)=C1COC.

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

The InChIKey is GPKNLFRGQHGYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-5-20-9-11-22(26(20)18-29-3)13-14-24-16-15-23(27(24)19-30-4)12-10-21-7-6-8-25(21)17-28-2/h1,6,8-9,15H,7,11,16-19H2,2-4H3.

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

1-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-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 398.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-ethynyl-2-(methoxymethyl)cyclopenta-1,3-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 102237624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).