ethyl-bis(3-methylbutan-2-yl)borane

C12H27B — CID 134978756

IUPACethyl-bis(3-methylbutan-2-yl)borane
SMILESCCB(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C12H27B/c1-8-13(11(6)9(2)3)12(7)10(4)5/h9-12H,8H2,1-7H3
InChIKeySJPZCANCNVAVBF-UHFFFAOYSA-N
MW182.16 g/mol
LogP4.59
Rot. Bonds5

About ethyl-bis(3-methylbutan-2-yl)borane

ethyl-bis(3-methylbutan-2-yl)borane (PubChem CID 134978756) has the molecular formula C12H27B and a molecular weight of 182.16 g/mol. Its IUPAC name is ethyl-bis(3-methylbutan-2-yl)borane.

Molecular Properties

Compound Nameethyl-bis(3-methylbutan-2-yl)borane
PubChem CID134978756
Molecular FormulaC12H27B
Molecular Weight182.16 g/mol
Exact Mass182.22
IUPAC Nameethyl-bis(3-methylbutan-2-yl)borane
SMILESCCB(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C12H27B/c1-8-13(11(6)9(2)3)12(7)10(4)5/h9-12H,8H2,1-7H3
InChIKeySJPZCANCNVAVBF-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 ethyl-bis(3-methylbutan-2-yl)borane?
The IUPAC name of ethyl-bis(3-methylbutan-2-yl)borane (CID 134978756) is ethyl-bis(3-methylbutan-2-yl)borane.
What is the SMILES notation for ethyl-bis(3-methylbutan-2-yl)borane?
The canonical SMILES for ethyl-bis(3-methylbutan-2-yl)borane is CCB(C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of ethyl-bis(3-methylbutan-2-yl)borane?
The InChIKey is SJPZCANCNVAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27B/c1-8-13(11(6)9(2)3)12(7)10(4)5/h9-12H,8H2,1-7H3.
What are the key properties of ethyl-bis(3-methylbutan-2-yl)borane?
ethyl-bis(3-methylbutan-2-yl)borane has a molecular weight of 182.16 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-bis(3-methylbutan-2-yl)borane is sourced from PubChem (CID 134978756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).