CID 158845885

C₁₃H₃₀BO₅ — CID 158845885

About CID 158845885

CID 158845885 (PubChem CID 158845885) has the molecular formula C₁₃H₃₀BO₅ and a molecular weight of 277.19 g/mol.

Molecular Properties

• Compound Name: CID 158845885
• PubChem CID: 158845885
• Molecular Formula: C₁₃H₃₀BO₅
• Molecular Weight: 277.19 g/mol
• Exact Mass: 277.22
• IUPAC Name: —
• SMILES: C.C.C.C.C[B]OC(=O)CC(C)OC(=O)CC(C)=O
• InChI: InChI=1S/C9H14BO5.4CH4/c1-6(11)4-8(12)14-7(2)5-9(13)15-10-3;;;;/h7H,4-5H2,1-3H3;4*1H4
• InChIKey: CFYSCWXSTCVTIC-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.19
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158845885?

The IUPAC name of CID 158845885 (CID 158845885) is not available.

What is the SMILES notation for CID 158845885?

The canonical SMILES for CID 158845885 is C.C.C.C.C[B]OC(=O)CC(C)OC(=O)CC(C)=O.

What is the InChIKey of CID 158845885?

The InChIKey is CFYSCWXSTCVTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BO5.4CH4/c1-6(11)4-8(12)14-7(2)5-9(13)15-10-3;;;;/h7H,4-5H2,1-3H3;4*1H4.

What are the key properties of CID 158845885?

CID 158845885 has a molecular weight of 277.19 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158845885 is sourced from PubChem (CID 158845885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158845885 — identifiers, structure, computed properties (public domain)

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