CID 6451856

C9H21BO3- — CID 6451856

IUPAC—
SMILESCC(C)O[B-](OC(C)C)OC(C)C
InChIInChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3/q-1
InChIKeyDVZUEMIDUPORPT-UHFFFAOYSA-N
MW188.08 g/mol
LogP2.25
Rot. Bonds6

About CID 6451856

CID 6451856 (PubChem CID 6451856) has the molecular formula C9H21BO3- and a molecular weight of 188.08 g/mol.

Molecular Properties

Compound NameCID 6451856
PubChem CID6451856
Molecular FormulaC9H21BO3-
Molecular Weight188.08 g/mol
Exact Mass188.16
IUPAC Name—
SMILESCC(C)O[B-](OC(C)C)OC(C)C
InChIInChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3/q-1
InChIKeyDVZUEMIDUPORPT-UHFFFAOYSA-N
XLogP2.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.08
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6451856?
The IUPAC name of CID 6451856 (CID 6451856) is not available.
What is the SMILES notation for CID 6451856?
The canonical SMILES for CID 6451856 is CC(C)O[B-](OC(C)C)OC(C)C.
What is the InChIKey of CID 6451856?
The InChIKey is DVZUEMIDUPORPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3/q-1.
What are the key properties of CID 6451856?
CID 6451856 has a molecular weight of 188.08 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6451856 is sourced from PubChem (CID 6451856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).