ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane

C24H63B3O6 — CID 159578631

IUPACethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
SMILESCB1OCCCCO1.CB1OCCCO1.CB1OCCO1.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C5H11BO2.C4H9BO2.C3H7BO2.6C2H6/c1-6-7-4-2-3-5-8-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4;6*1-2/h2-5H2,1H3;2-4H2,1H3;2-3H2,1H3;6*1-2H3
InChIKeyMISMPZJCWIZHRW-UHFFFAOYSA-N
MW480.20 g/mol
LogP7.78
Rot. Bonds

About ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane

ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane (PubChem CID 159578631) has the molecular formula C24H63B3O6 and a molecular weight of 480.20 g/mol. Its IUPAC name is ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
PubChem CID159578631
Molecular FormulaC24H63B3O6
Molecular Weight480.20 g/mol
Exact Mass480.49
IUPAC Nameethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
SMILESCB1OCCCCO1.CB1OCCCO1.CB1OCCO1.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C5H11BO2.C4H9BO2.C3H7BO2.6C2H6/c1-6-7-4-2-3-5-8-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4;6*1-2/h2-5H2,1H3;2-4H2,1H3;2-3H2,1H3;6*1-2H3
InChIKeyMISMPZJCWIZHRW-UHFFFAOYSA-N
XLogP7.78
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.20
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-Tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane
CID 157224406
CID 158413423
CID 158413423
CID 158419026
CID 158419026
2-Methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
CID 159601958

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane?
The IUPAC name of ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane (CID 159578631) is ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane?
The canonical SMILES for ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane is CB1OCCCCO1.CB1OCCCO1.CB1OCCO1.CC.CC.CC.CC.CC.CC.
What is the InChIKey of ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane?
The InChIKey is MISMPZJCWIZHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO2.C4H9BO2.C3H7BO2.6C2H6/c1-6-7-4-2-3-5-8-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4;6*1-2/h2-5H2,1H3;2-4H2,1H3;2-3H2,1H3;6*1-2H3.
What are the key properties of ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane?
ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane has a molecular weight of 480.20 g/mol, XLogP of 7.78, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159578631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).