2-(4-butylphenyl)-1,3,2-dioxaborinane

C13H19BO2 — CID 146013904

IUPAC2-(4-butylphenyl)-1,3,2-dioxaborinane
SMILESCCCCc1ccc(B2OCCCO2)cc1
InChIInChI=1S/C13H19BO2/c1-2-3-5-12-6-8-13(9-7-12)14-15-10-4-11-16-14/h6-9H,2-5,10-11H2,1H3
InChIKeyXMSXJXBOZLATQF-UHFFFAOYSA-N
MW218.11 g/mol
LogP2.16
Rot. Bonds4

About 2-(4-butylphenyl)-1,3,2-dioxaborinane

2-(4-butylphenyl)-1,3,2-dioxaborinane (PubChem CID 146013904) has the molecular formula C13H19BO2 and a molecular weight of 218.11 g/mol. Its IUPAC name is 2-(4-butylphenyl)-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(4-butylphenyl)-1,3,2-dioxaborinane
PubChem CID146013904
Molecular FormulaC13H19BO2
Molecular Weight218.11 g/mol
Exact Mass218.15
IUPAC Name2-(4-butylphenyl)-1,3,2-dioxaborinane
SMILESCCCCc1ccc(B2OCCCO2)cc1
InChIInChI=1S/C13H19BO2/c1-2-3-5-12-6-8-13(9-7-12)14-15-10-4-11-16-14/h6-9H,2-5,10-11H2,1H3
InChIKeyXMSXJXBOZLATQF-UHFFFAOYSA-N
XLogP2.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.11
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)-1,3,2-dioxaborepane
CID 162770912
4-[5-(4-butylphenyl)-1,3,2-dioxaborinan-2-yl]benzonitrile
CID 14527861
2-(4-chlorophenyl)-5-(4-hexylphenyl)-1,3,2-dioxaborinane
CID 14527853
2-(4-hexylthiophen-2-yl)-1,3,2-dioxaborinane
CID 59695620
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
CID 3591168
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793
2-[7-(1,3,2-dioxaborolan-2-yl)-9,10-dioctylphenanthren-2-yl]-1,3,2-dioxaborolane
CID 59518564
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
4-butyl-N-(oxan-2-ylmethyl)aniline
CID 43403485

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-1,3,2-dioxaborinane?
The IUPAC name of 2-(4-butylphenyl)-1,3,2-dioxaborinane (CID 146013904) is 2-(4-butylphenyl)-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(4-butylphenyl)-1,3,2-dioxaborinane?
The canonical SMILES for 2-(4-butylphenyl)-1,3,2-dioxaborinane is CCCCc1ccc(B2OCCCO2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-1,3,2-dioxaborinane?
The InChIKey is XMSXJXBOZLATQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO2/c1-2-3-5-12-6-8-13(9-7-12)14-15-10-4-11-16-14/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 2-(4-butylphenyl)-1,3,2-dioxaborinane?
2-(4-butylphenyl)-1,3,2-dioxaborinane has a molecular weight of 218.11 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-1,3,2-dioxaborinane is sourced from PubChem (CID 146013904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).