2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

C19H31BO3 — CID 70913706

IUPAC2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
SMILESCC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)(C)O)c1
InChIInChI=1S/C19H31BO3/c1-16(2,3)13-10-14(17(4,5)21)12-15(11-13)20-22-18(6,7)19(8,9)23-20/h10-12,21H,1-9H3
InChIKeyPLAQDHCHNRGHNE-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.51
Rot. Bonds2

About 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol (PubChem CID 70913706) has the molecular formula C19H31BO3 and a molecular weight of 318.27 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
PubChem CID70913706
Molecular FormulaC19H31BO3
Molecular Weight318.27 g/mol
Exact Mass318.24
IUPAC Name2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
SMILESCC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)(C)O)c1
InChIInChI=1S/C19H31BO3/c1-16(2,3)13-10-14(17(4,5)21)12-15(11-13)20-22-18(6,7)19(8,9)23-20/h10-12,21H,1-9H3
InChIKeyPLAQDHCHNRGHNE-UHFFFAOYSA-N
XLogP3.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170671848
tert-butyl-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 135742476
2-[6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-2-ol
CID 162688204
2-(5-tert-butyl-2,3-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 149413877
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trideuteriomethyl)phenyl]propan-2-ol
CID 159584434
2-methyl-2-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanenitrile
CID 162341384
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
2-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-4,6-diphenyl-1,3,5-triazine
CID 158198185

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol (CID 70913706) is 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol is CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)(C)O)c1.
What is the InChIKey of 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The InChIKey is PLAQDHCHNRGHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BO3/c1-16(2,3)13-10-14(17(4,5)21)12-15(11-13)20-22-18(6,7)19(8,9)23-20/h10-12,21H,1-9H3.
What are the key properties of 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol has a molecular weight of 318.27 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol is sourced from PubChem (CID 70913706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).