CID 170532830

C8H16BNO3 — CID 170532830

IUPAC—
SMILES[B][C@@H]1OCC(OC)[C@H]1NCCOC
InChIInChI=1S/C8H16BNO3/c1-11-4-3-10-7-6(12-2)5-13-8(7)9/h6-8,10H,3-5H2,1-2H3/t6?,7-,8-/m1/s1
InChIKeyXDSWXWZKBJISPT-SPDVFEMOSA-N
MW185.03 g/mol
LogP-0.87
Rot. Bonds5

About CID 170532830

CID 170532830 (PubChem CID 170532830) has the molecular formula C8H16BNO3 and a molecular weight of 185.03 g/mol.

Molecular Properties

Compound NameCID 170532830
PubChem CID170532830
Molecular FormulaC8H16BNO3
Molecular Weight185.03 g/mol
Exact Mass185.12
IUPAC Name—
SMILES[B][C@@H]1OCC(OC)[C@H]1NCCOC
InChIInChI=1S/C8H16BNO3/c1-11-4-3-10-7-6(12-2)5-13-8(7)9/h6-8,10H,3-5H2,1-2H3/t6?,7-,8-/m1/s1
InChIKeyXDSWXWZKBJISPT-SPDVFEMOSA-N
XLogP-0.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.03
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170532830?
The IUPAC name of CID 170532830 (CID 170532830) is not available.
What is the SMILES notation for CID 170532830?
The canonical SMILES for CID 170532830 is [B][C@@H]1OCC(OC)[C@H]1NCCOC.
What is the InChIKey of CID 170532830?
The InChIKey is XDSWXWZKBJISPT-SPDVFEMOSA-N. The full InChI is InChI=1S/C8H16BNO3/c1-11-4-3-10-7-6(12-2)5-13-8(7)9/h6-8,10H,3-5H2,1-2H3/t6?,7-,8-/m1/s1.
What are the key properties of CID 170532830?
CID 170532830 has a molecular weight of 185.03 g/mol, XLogP of -0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170532830 is sourced from PubChem (CID 170532830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).