2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane

C17H29BO2 — CID 142287000

IUPAC2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
SMILESCCC.CCc1ccc(B2OC(C)CC(C)(C)O2)cc1
InChIInChI=1S/C14H21BO2.C3H8/c1-5-12-6-8-13(9-7-12)15-16-11(2)10-14(3,4)17-15;1-3-2/h6-9,11H,5,10H2,1-4H3;3H2,1-2H3
InChIKeyRQADURVXKFLUND-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.96
Rot. Bonds2

About 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane

2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane (PubChem CID 142287000) has the molecular formula C17H29BO2 and a molecular weight of 276.23 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
PubChem CID142287000
Molecular FormulaC17H29BO2
Molecular Weight276.23 g/mol
Exact Mass276.23
IUPAC Name2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
SMILESCCC.CCc1ccc(B2OC(C)CC(C)(C)O2)cc1
InChIInChI=1S/C14H21BO2.C3H8/c1-5-12-6-8-13(9-7-12)15-16-11(2)10-14(3,4)17-15;1-3-2/h6-9,11H,5,10H2,1-4H3;3H2,1-2H3
InChIKeyRQADURVXKFLUND-UHFFFAOYSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.96
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

(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99770919
4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
CID 102388521
(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane
CID 99770914
2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
CID 53433612
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866428
2-(4-ethylphenyl)-1,3,2-dioxaborepane
CID 162770912
4-(4-ethylphenyl)-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
CID 162770924
2-(2-chloro-4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53433633
(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99865982
2,4,4,6-tetramethyl-1,3,2-dioxaborinane
CID 537474
2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
CID 18987820
2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 102592405

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane?
The IUPAC name of 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane (CID 142287000) is 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane.
What is the SMILES notation for 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane?
The canonical SMILES for 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane is CCC.CCc1ccc(B2OC(C)CC(C)(C)O2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane?
The InChIKey is RQADURVXKFLUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO2.C3H8/c1-5-12-6-8-13(9-7-12)15-16-11(2)10-14(3,4)17-15;1-3-2/h6-9,11H,5,10H2,1-4H3;3H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane?
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane has a molecular weight of 276.23 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane is sourced from PubChem (CID 142287000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).