di(butan-2-yl)-methoxyborane

C9H21BO — CID 13496110

IUPACdi(butan-2-yl)-methoxyborane
SMILESCCC(C)B(OC)C(C)CC
InChIInChI=1S/C9H21BO/c1-6-8(3)10(11-5)9(4)7-2/h8-9H,6-7H2,1-5H3
InChIKeyKRKUCIKOPBDOST-UHFFFAOYSA-N
MW156.08 g/mol
LogP3.22
Rot. Bonds5

About di(butan-2-yl)-methoxyborane

di(butan-2-yl)-methoxyborane (PubChem CID 13496110) has the molecular formula C9H21BO and a molecular weight of 156.08 g/mol. Its IUPAC name is di(butan-2-yl)-methoxyborane.

Molecular Properties

Compound Namedi(butan-2-yl)-methoxyborane
PubChem CID13496110
Molecular FormulaC9H21BO
Molecular Weight156.08 g/mol
Exact Mass156.17
IUPAC Namedi(butan-2-yl)-methoxyborane
SMILESCCC(C)B(OC)C(C)CC
InChIInChI=1S/C9H21BO/c1-6-8(3)10(11-5)9(4)7-2/h8-9H,6-7H2,1-5H3
InChIKeyKRKUCIKOPBDOST-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.08
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 di(butan-2-yl)-methoxyborane?
The IUPAC name of di(butan-2-yl)-methoxyborane (CID 13496110) is di(butan-2-yl)-methoxyborane.
What is the SMILES notation for di(butan-2-yl)-methoxyborane?
The canonical SMILES for di(butan-2-yl)-methoxyborane is CCC(C)B(OC)C(C)CC.
What is the InChIKey of di(butan-2-yl)-methoxyborane?
The InChIKey is KRKUCIKOPBDOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21BO/c1-6-8(3)10(11-5)9(4)7-2/h8-9H,6-7H2,1-5H3.
What are the key properties of di(butan-2-yl)-methoxyborane?
di(butan-2-yl)-methoxyborane has a molecular weight of 156.08 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yl)-methoxyborane is sourced from PubChem (CID 13496110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).