CID 66635800

C₁₃H₂₇B₂O₄ — CID 66635800

About CID 66635800

CID 66635800 (PubChem CID 66635800) has the molecular formula C₁₃H₂₇B₂O₄ and a molecular weight of 268.98 g/mol.

Molecular Properties

• Compound Name: CID 66635800
• PubChem CID: 66635800
• Molecular Formula: C₁₃H₂₇B₂O₄
• Molecular Weight: 268.98 g/mol
• Exact Mass: 269.21
• IUPAC Name: —
• SMILES: COC(C)(C)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C13H27B2O4/c1-10(2,16-9)11(3,4)17-14-15-18-12(5,6)13(7,8)19-15/h1-9H3
• InChIKey: XZNZVWYINUCXPP-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.98
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 66635800?

The IUPAC name of CID 66635800 (CID 66635800) is not available.

What is the SMILES notation for CID 66635800?

The canonical SMILES for CID 66635800 is COC(C)(C)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of CID 66635800?

The InChIKey is XZNZVWYINUCXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27B2O4/c1-10(2,16-9)11(3,4)17-14-15-18-12(5,6)13(7,8)19-15/h1-9H3.

What are the key properties of CID 66635800?

CID 66635800 has a molecular weight of 268.98 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 66635800 is sourced from PubChem (CID 66635800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66635800 — identifiers, structure, computed properties (public domain)

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