2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane

C11H19BO2 — CID 642690

IUPAC2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCCCC#CB1OCC(C)(C)CO1
InChIInChI=1S/C11H19BO2/c1-4-5-6-7-8-12-13-9-11(2,3)10-14-12/h4-6,9-10H2,1-3H3
InChIKeyKRHBXNGXZSXLCL-UHFFFAOYSA-N
MW194.08 g/mol
LogP2.28
Rot. Bonds2

About 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane

2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 642690) has the molecular formula C11H19BO2 and a molecular weight of 194.08 g/mol. Its IUPAC name is 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID642690
Molecular FormulaC11H19BO2
Molecular Weight194.08 g/mol
Exact Mass194.15
IUPAC Name2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCCCC#CB1OCC(C)(C)CO1
InChIInChI=1S/C11H19BO2/c1-4-5-6-7-8-12-13-9-11(2,3)10-14-12/h4-6,9-10H2,1-3H3
InChIKeyKRHBXNGXZSXLCL-UHFFFAOYSA-N
XLogP2.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.08
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-1,3,2-dioxaborinane-2-carbonitrile
CID 140624236
2-butoxy-5,5-dimethyl-1,3,2-dioxaborinane
CID 86061964
5,5-dimethyl-2-propyl-1,3,2-dioxaborinane
CID 13053051
pentadeca-5,10-diyne
CID 15530767
(Hex-1-yn-1-yl)silane
CID 13112953
(2S)-2-non-4-ynyloxirane
CID 11228997
5-hept-2-ynyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
CID 135022231
tetradeca-4,9-diyne
CID 173328648
2-butan-2-yl-5,5-dimethyl-1,3,2-dioxaborinane
CID 15256202
2-hex-1-ynyloxirane
CID 13226363
bis(oct-1-ynyl)phosphane
CID 21096752
methane;bis(oct-3-yne)
CID 159540057

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane (CID 642690) is 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane is CCCCC#CB1OCC(C)(C)CO1.
What is the InChIKey of 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is KRHBXNGXZSXLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BO2/c1-4-5-6-7-8-12-13-9-11(2,3)10-14-12/h4-6,9-10H2,1-3H3.
What are the key properties of 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane?
2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 194.08 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 642690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).