CID 88586173

C7H16BO2 — CID 88586173

IUPAC—
SMILESC[B]OCC(C)(C)COC
InChIInChI=1S/C7H16BO2/c1-7(2,5-9-4)6-10-8-3/h5-6H2,1-4H3
InChIKeyJBYQJHBTHGAAJU-UHFFFAOYSA-N
MW143.02 g/mol
LogP1.34
Rot. Bonds5

About CID 88586173

CID 88586173 (PubChem CID 88586173) has the molecular formula C7H16BO2 and a molecular weight of 143.02 g/mol.

Molecular Properties

Compound NameCID 88586173
PubChem CID88586173
Molecular FormulaC7H16BO2
Molecular Weight143.02 g/mol
Exact Mass143.12
IUPAC Name—
SMILESC[B]OCC(C)(C)COC
InChIInChI=1S/C7H16BO2/c1-7(2,5-9-4)6-10-8-3/h5-6H2,1-4H3
InChIKeyJBYQJHBTHGAAJU-UHFFFAOYSA-N
XLogP1.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.02
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88586173?
The IUPAC name of CID 88586173 (CID 88586173) is not available.
What is the SMILES notation for CID 88586173?
The canonical SMILES for CID 88586173 is C[B]OCC(C)(C)COC.
What is the InChIKey of CID 88586173?
The InChIKey is JBYQJHBTHGAAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BO2/c1-7(2,5-9-4)6-10-8-3/h5-6H2,1-4H3.
What are the key properties of CID 88586173?
CID 88586173 has a molecular weight of 143.02 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88586173 is sourced from PubChem (CID 88586173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).