ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane

C15H31B — CID 178177224

IUPACethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane
SMILESCC.CCC/C=C/B1CC(C)(C)C(C)(C)C1
InChIInChI=1S/C13H25B.C2H6/c1-6-7-8-9-14-10-12(2,3)13(4,5)11-14;1-2/h8-9H,6-7,10-11H2,1-5H3;1-2H3/b9-8+;
InChIKeyFTZBKDUTXJMSCP-HRNDJLQDSA-N
MW222.22 g/mol
LogP5.47
Rot. Bonds3

About ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane

ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane (PubChem CID 178177224) has the molecular formula C15H31B and a molecular weight of 222.22 g/mol. Its IUPAC name is ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane.

Molecular Properties

Compound Nameethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane
PubChem CID178177224
Molecular FormulaC15H31B
Molecular Weight222.22 g/mol
Exact Mass222.25
IUPAC Nameethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane
SMILESCC.CCC/C=C/B1CC(C)(C)C(C)(C)C1
InChIInChI=1S/C13H25B.C2H6/c1-6-7-8-9-14-10-12(2,3)13(4,5)11-14;1-2/h8-9H,6-7,10-11H2,1-5H3;1-2H3/b9-8+;
InChIKeyFTZBKDUTXJMSCP-HRNDJLQDSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.22
LogP ≤ 55.47
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 ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane?
The IUPAC name of ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane (CID 178177224) is ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane.
What is the SMILES notation for ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane?
The canonical SMILES for ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane is CC.CCC/C=C/B1CC(C)(C)C(C)(C)C1.
What is the InChIKey of ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane?
The InChIKey is FTZBKDUTXJMSCP-HRNDJLQDSA-N. The full InChI is InChI=1S/C13H25B.C2H6/c1-6-7-8-9-14-10-12(2,3)13(4,5)11-14;1-2/h8-9H,6-7,10-11H2,1-5H3;1-2H3/b9-8+;.
What are the key properties of ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane?
ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane has a molecular weight of 222.22 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,4,4-tetramethyl-1-[(E)-pent-1-enyl]borolane is sourced from PubChem (CID 178177224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).