5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane

C9H19BO2 — CID 13172776

IUPAC5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCCC1COB(C(C)C)OC1C
InChIInChI=1S/C9H19BO2/c1-5-9-6-11-10(7(2)3)12-8(9)4/h7-9H,5-6H2,1-4H3
InChIKeyYJWMPFNRRZONOA-UHFFFAOYSA-N
MW170.06 g/mol
LogP2.35
Rot. Bonds2

About 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane

5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane (PubChem CID 13172776) has the molecular formula C9H19BO2 and a molecular weight of 170.06 g/mol. Its IUPAC name is 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane
PubChem CID13172776
Molecular FormulaC9H19BO2
Molecular Weight170.06 g/mol
Exact Mass170.15
IUPAC Name5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane
SMILESCCC1COB(C(C)C)OC1C
InChIInChI=1S/C9H19BO2/c1-5-9-6-11-10(7(2)3)12-8(9)4/h7-9H,5-6H2,1-4H3
InChIKeyYJWMPFNRRZONOA-UHFFFAOYSA-N
XLogP2.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.06
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The IUPAC name of 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane (CID 13172776) is 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane is CCC1COB(C(C)C)OC1C.
What is the InChIKey of 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
The InChIKey is YJWMPFNRRZONOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BO2/c1-5-9-6-11-10(7(2)3)12-8(9)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane?
5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane has a molecular weight of 170.06 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-2-propan-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 13172776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).