CID 158704536

C9H25B4O5 — CID 158704536

IUPAC—
SMILESC.C.CB1OB(C)OB(C)O1.CC1O[B]OC1C
InChIInChI=1S/C4H8BO2.C3H9B3O3.2CH4/c1-3-4(2)7-5-6-3;1-4-7-5(2)9-6(3)8-4;;/h3-4H,1-2H3;1-3H3;2*1H4
InChIKeyDEAXWGQZMIHMEP-UHFFFAOYSA-N
MW256.54 g/mol
LogP2.02
Rot. Bonds

About CID 158704536

CID 158704536 (PubChem CID 158704536) has the molecular formula C9H25B4O5 and a molecular weight of 256.54 g/mol.

Molecular Properties

Compound NameCID 158704536
PubChem CID158704536
Molecular FormulaC9H25B4O5
Molecular Weight256.54 g/mol
Exact Mass257.21
IUPAC Name—
SMILESC.C.CB1OB(C)OB(C)O1.CC1O[B]OC1C
InChIInChI=1S/C4H8BO2.C3H9B3O3.2CH4/c1-3-4(2)7-5-6-3;1-4-7-5(2)9-6(3)8-4;;/h3-4H,1-2H3;1-3H3;2*1H4
InChIKeyDEAXWGQZMIHMEP-UHFFFAOYSA-N
XLogP2.02
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.54
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 158704536?
The IUPAC name of CID 158704536 (CID 158704536) is not available.
What is the SMILES notation for CID 158704536?
The canonical SMILES for CID 158704536 is C.C.CB1OB(C)OB(C)O1.CC1O[B]OC1C.
What is the InChIKey of CID 158704536?
The InChIKey is DEAXWGQZMIHMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BO2.C3H9B3O3.2CH4/c1-3-4(2)7-5-6-3;1-4-7-5(2)9-6(3)8-4;;/h3-4H,1-2H3;1-3H3;2*1H4.
What are the key properties of CID 158704536?
CID 158704536 has a molecular weight of 256.54 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158704536 is sourced from PubChem (CID 158704536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).