1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one

C10H20BNO3 — CID 10584685

IUPAC1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCB1OCCNCCO1
InChIInChI=1S/C10H20BNO3/c1-9(2)10(13)3-4-11-14-7-5-12-6-8-15-11/h9,12H,3-8H2,1-2H3
InChIKeyUVEGCGYBTDLHOC-UHFFFAOYSA-N
MW213.09 g/mol
LogP0.73
Rot. Bonds4

About 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one

1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one (PubChem CID 10584685) has the molecular formula C10H20BNO3 and a molecular weight of 213.09 g/mol. Its IUPAC name is 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one
PubChem CID10584685
Molecular FormulaC10H20BNO3
Molecular Weight213.09 g/mol
Exact Mass213.15
IUPAC Name1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCB1OCCNCCO1
InChIInChI=1S/C10H20BNO3/c1-9(2)10(13)3-4-11-14-7-5-12-6-8-15-11/h9,12H,3-8H2,1-2H3
InChIKeyUVEGCGYBTDLHOC-UHFFFAOYSA-N
XLogP0.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one?
The IUPAC name of 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one (CID 10584685) is 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one.
What is the SMILES notation for 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one?
The canonical SMILES for 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one is CC(C)C(=O)CCB1OCCNCCO1.
What is the InChIKey of 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one?
The InChIKey is UVEGCGYBTDLHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BNO3/c1-9(2)10(13)3-4-11-14-7-5-12-6-8-15-11/h9,12H,3-8H2,1-2H3.
What are the key properties of 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one?
1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one has a molecular weight of 213.09 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,6,2-dioxazaborocan-2-yl)-4-methylpentan-3-one is sourced from PubChem (CID 10584685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).