2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane

C16H25BO2 — CID 140912487

IUPAC2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane
SMILESCCCCCCC1COB(c2cc(C)cc(C)c2)O1
InChIInChI=1S/C16H25BO2/c1-4-5-6-7-8-16-12-18-17(19-16)15-10-13(2)9-14(3)11-15/h9-11,16H,4-8,12H2,1-3H3
InChIKeyYYMAKTUCSCIMLT-UHFFFAOYSA-N
MW260.19 g/mol
LogP3.38
Rot. Bonds6

About 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane

2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane (PubChem CID 140912487) has the molecular formula C16H25BO2 and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane
PubChem CID140912487
Molecular FormulaC16H25BO2
Molecular Weight260.19 g/mol
Exact Mass260.19
IUPAC Name2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane
SMILESCCCCCCC1COB(c2cc(C)cc(C)c2)O1
InChIInChI=1S/C16H25BO2/c1-4-5-6-7-8-16-12-18-17(19-16)15-10-13(2)9-14(3)11-15/h9-11,16H,4-8,12H2,1-3H3
InChIKeyYYMAKTUCSCIMLT-UHFFFAOYSA-N
XLogP3.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 53.38
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'}

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Related Compounds

2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
(2R)-2-pentyloxirane
CID 11147691
(4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane
CID 15400780
2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane
CID 163954721
2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
ethene;2-hexadecyloxirane
CID 174880180

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane (CID 140912487) is 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane is CCCCCCC1COB(c2cc(C)cc(C)c2)O1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane?
The InChIKey is YYMAKTUCSCIMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO2/c1-4-5-6-7-8-16-12-18-17(19-16)15-10-13(2)9-14(3)11-15/h9-11,16H,4-8,12H2,1-3H3.
What are the key properties of 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane?
2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane has a molecular weight of 260.19 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-4-hexyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140912487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).