bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate

C15H27BO6 — CID 87718355

IUPACbis(3-methylbutanoyloxy)boranyl 3-methylbutanoate
SMILESCC(C)CC(=O)OB(OC(=O)CC(C)C)OC(=O)CC(C)C
InChIInChI=1S/C15H27BO6/c1-10(2)7-13(17)20-16(21-14(18)8-11(3)4)22-15(19)9-12(5)6/h10-12H,7-9H2,1-6H3
InChIKeyQKMSIQQTMJRRBA-UHFFFAOYSA-N
MW314.19 g/mol
LogP2.74
Rot. Bonds9

About bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate

bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate (PubChem CID 87718355) has the molecular formula C15H27BO6 and a molecular weight of 314.19 g/mol. Its IUPAC name is bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate.

Molecular Properties

Compound Namebis(3-methylbutanoyloxy)boranyl 3-methylbutanoate
PubChem CID87718355
Molecular FormulaC15H27BO6
Molecular Weight314.19 g/mol
Exact Mass314.19
IUPAC Namebis(3-methylbutanoyloxy)boranyl 3-methylbutanoate
SMILESCC(C)CC(=O)OB(OC(=O)CC(C)C)OC(=O)CC(C)C
InChIInChI=1S/C15H27BO6/c1-10(2)7-13(17)20-16(21-14(18)8-11(3)4)22-15(19)9-12(5)6/h10-12H,7-9H2,1-6H3
InChIKeyQKMSIQQTMJRRBA-UHFFFAOYSA-N
XLogP2.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate?
The IUPAC name of bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate (CID 87718355) is bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate.
What is the SMILES notation for bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate?
The canonical SMILES for bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate is CC(C)CC(=O)OB(OC(=O)CC(C)C)OC(=O)CC(C)C.
What is the InChIKey of bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate?
The InChIKey is QKMSIQQTMJRRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BO6/c1-10(2)7-13(17)20-16(21-14(18)8-11(3)4)22-15(19)9-12(5)6/h10-12H,7-9H2,1-6H3.
What are the key properties of bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate?
bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate has a molecular weight of 314.19 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutanoyloxy)boranyl 3-methylbutanoate is sourced from PubChem (CID 87718355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).