tripropan-2-yl borate

C9H21BO3 — CID 21531

IUPACtripropan-2-yl borate
SMILESCC(C)OB(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
InChIKeyNHDIQVFFNDKAQU-UHFFFAOYSA-N
MW188.08 g/mol
LogP2.25
Rot. Bonds6

About tripropan-2-yl borate

tripropan-2-yl borate (PubChem CID 21531) has the molecular formula C9H21BO3 and a molecular weight of 188.08 g/mol. Its IUPAC name is tripropan-2-yl borate.

Molecular Properties

Compound Nametripropan-2-yl borate
PubChem CID21531
Molecular FormulaC9H21BO3
Molecular Weight188.08 g/mol
Exact Mass188.16
IUPAC Nametripropan-2-yl borate
SMILESCC(C)OB(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
InChIKeyNHDIQVFFNDKAQU-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 tripropan-2-yl borate?
The IUPAC name of tripropan-2-yl borate (CID 21531) is tripropan-2-yl borate.
What is the SMILES notation for tripropan-2-yl borate?
The canonical SMILES for tripropan-2-yl borate is CC(C)OB(OC(C)C)OC(C)C.
What is the InChIKey of tripropan-2-yl borate?
The InChIKey is NHDIQVFFNDKAQU-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.
What are the key properties of tripropan-2-yl borate?
tripropan-2-yl borate 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 tripropan-2-yl borate is sourced from PubChem (CID 21531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).