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

C12H27B3O6 — CID 159601958

IUPAC2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
SMILESCB1OCCCCO1.CB1OCCCO1.CB1OCCO1
InChIInChI=1S/C5H11BO2.C4H9BO2.C3H7BO2/c1-6-7-4-2-3-5-8-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4/h2-5H2,1H3;2-4H2,1H3;2-3H2,1H3
InChIKeyMLOZSRBOBPVRTQ-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.62
Rot. Bonds

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

2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane (PubChem CID 159601958) has the molecular formula C12H27B3O6 and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
PubChem CID159601958
Molecular FormulaC12H27B3O6
Molecular Weight299.78 g/mol
Exact Mass300.21
IUPAC Name2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
SMILESCB1OCCCCO1.CB1OCCCO1.CB1OCCO1
InChIInChI=1S/C5H11BO2.C4H9BO2.C3H7BO2/c1-6-7-4-2-3-5-8-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4/h2-5H2,1H3;2-4H2,1H3;2-3H2,1H3
InChIKeyMLOZSRBOBPVRTQ-UHFFFAOYSA-N
XLogP1.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.62
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 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane?
The IUPAC name of 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane (CID 159601958) is 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane is CB1OCCCCO1.CB1OCCCO1.CB1OCCO1.
What is the InChIKey of 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane?
The InChIKey is MLOZSRBOBPVRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO2.C4H9BO2.C3H7BO2/c1-6-7-4-2-3-5-8-6;1-5-6-3-2-4-7-5;1-4-5-2-3-6-4/h2-5H2,1H3;2-4H2,1H3;2-3H2,1H3.
What are the key properties of 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane?
2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane has a molecular weight of 299.78 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159601958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).