butan-2-yl diethyl borate

C8H19BO3 — CID 57193256

IUPACbutan-2-yl diethyl borate
SMILESCCOB(OCC)OC(C)CC
InChIInChI=1S/C8H19BO3/c1-5-8(4)12-9(10-6-2)11-7-3/h8H,5-7H2,1-4H3
InChIKeyGNVIMUGSTVKBRS-UHFFFAOYSA-N
MW174.05 g/mol
LogP1.86
Rot. Bonds7

About butan-2-yl diethyl borate

butan-2-yl diethyl borate (PubChem CID 57193256) has the molecular formula C8H19BO3 and a molecular weight of 174.05 g/mol. Its IUPAC name is butan-2-yl diethyl borate.

Molecular Properties

Compound Namebutan-2-yl diethyl borate
PubChem CID57193256
Molecular FormulaC8H19BO3
Molecular Weight174.05 g/mol
Exact Mass174.14
IUPAC Namebutan-2-yl diethyl borate
SMILESCCOB(OCC)OC(C)CC
InChIInChI=1S/C8H19BO3/c1-5-8(4)12-9(10-6-2)11-7-3/h8H,5-7H2,1-4H3
InChIKeyGNVIMUGSTVKBRS-UHFFFAOYSA-N
XLogP1.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.05
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aluminum isopropoxide
CID 11143
Triisopropyl borate
CID 21531
Aluminum sec-butoxide
CID 61289
Tributyl borate
CID 12712
Antimony(3+) tripropan-2-olate
CID 3034303
Boric acid (H3BO3), tripropyl ester
CID 12711
2-Butanol peroxide
CID 162258
Lanthanum isopropoxide
CID 9858075
Tris(1-methylpropyl) borate
CID 31077
Diisopropoxymethylborane
CID 3392711
Potassium hydro(triisopropoxy)borate
CID 23684572
Borinic acid, diethyl-, 1-methylethyl ester
CID 5326209

Frequently Asked Questions

What is the IUPAC name of butan-2-yl diethyl borate?
The IUPAC name of butan-2-yl diethyl borate (CID 57193256) is butan-2-yl diethyl borate.
What is the SMILES notation for butan-2-yl diethyl borate?
The canonical SMILES for butan-2-yl diethyl borate is CCOB(OCC)OC(C)CC.
What is the InChIKey of butan-2-yl diethyl borate?
The InChIKey is GNVIMUGSTVKBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19BO3/c1-5-8(4)12-9(10-6-2)11-7-3/h8H,5-7H2,1-4H3.
What are the key properties of butan-2-yl diethyl borate?
butan-2-yl diethyl borate has a molecular weight of 174.05 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl diethyl borate is sourced from PubChem (CID 57193256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).