oxolane;trimethyl borate

C7H17BO4 — CID 11435244

IUPACoxolane;trimethyl borate
SMILESC1CCOC1.COB(OC)OC
InChIInChI=1S/C4H8O.C3H9BO3/c1-2-4-5-3-1;1-5-4(6-2)7-3/h1-4H2;1-3H3
InChIKeyHKPCQVWWMJKGGJ-UHFFFAOYSA-N
MW176.02 g/mol
LogP0.71
Rot. Bonds3

About oxolane;trimethyl borate

oxolane;trimethyl borate (PubChem CID 11435244) has the molecular formula C7H17BO4 and a molecular weight of 176.02 g/mol. Its IUPAC name is oxolane;trimethyl borate.

Molecular Properties

Compound Nameoxolane;trimethyl borate
PubChem CID11435244
Molecular FormulaC7H17BO4
Molecular Weight176.02 g/mol
Exact Mass176.12
IUPAC Nameoxolane;trimethyl borate
SMILESC1CCOC1.COB(OC)OC
InChIInChI=1S/C4H8O.C3H9BO3/c1-2-4-5-3-1;1-5-4(6-2)7-3/h1-4H2;1-3H3
InChIKeyHKPCQVWWMJKGGJ-UHFFFAOYSA-N
XLogP0.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 oxolane;trimethyl borate?
The IUPAC name of oxolane;trimethyl borate (CID 11435244) is oxolane;trimethyl borate.
What is the SMILES notation for oxolane;trimethyl borate?
The canonical SMILES for oxolane;trimethyl borate is C1CCOC1.COB(OC)OC.
What is the InChIKey of oxolane;trimethyl borate?
The InChIKey is HKPCQVWWMJKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C3H9BO3/c1-2-4-5-3-1;1-5-4(6-2)7-3/h1-4H2;1-3H3.
What are the key properties of oxolane;trimethyl borate?
oxolane;trimethyl borate has a molecular weight of 176.02 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;trimethyl borate is sourced from PubChem (CID 11435244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).