4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane

C18H31BO3 — CID 165079137

IUPAC4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)B1OC(C)(C)C(C)(C)O1.CC(C)c1ccc(O)cc1
InChIInChI=1S/C9H19BO2.C9H12O/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)8-3-5-9(10)6-4-8/h7H,1-6H3;3-7,10H,1-2H3
InChIKeyUVFJQZUHIGDEFM-UHFFFAOYSA-N
MW306.26 g/mol
LogP5.00
Rot. Bonds2

About 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane

4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane (PubChem CID 165079137) has the molecular formula C18H31BO3 and a molecular weight of 306.26 g/mol. Its IUPAC name is 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
PubChem CID165079137
Molecular FormulaC18H31BO3
Molecular Weight306.26 g/mol
Exact Mass306.24
IUPAC Name4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
SMILESCC(C)B1OC(C)(C)C(C)(C)O1.CC(C)c1ccc(O)cc1
InChIInChI=1S/C9H19BO2.C9H12O/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)8-3-5-9(10)6-4-8/h7H,1-6H3;3-7,10H,1-2H3
InChIKeyUVFJQZUHIGDEFM-UHFFFAOYSA-N
XLogP5.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.26
LogP ≤ 55.00
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

CID 174824648
CID 174824648
methane;4-propan-2-ylphenol
CID 159328733
4-[(4-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]phenol
CID 22648594
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101011118
2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 170582116
4,4,5,5-tetramethyl-2-[(Z)-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]-1,3,2-dioxaborolane
CID 102455495
4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]phenol
CID 122603280
4-(4-propan-2-ylanilino)phenol
CID 21326552
propan-2-ylselanylbenzene;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 154665724
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
4-[3-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]phenol
CID 59416712

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane (CID 165079137) is 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane is CC(C)B1OC(C)(C)C(C)(C)O1.CC(C)c1ccc(O)cc1.
What is the InChIKey of 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The InChIKey is UVFJQZUHIGDEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BO2.C9H12O/c1-7(2)10-11-8(3,4)9(5,6)12-10;1-7(2)8-3-5-9(10)6-4-8/h7H,1-6H3;3-7,10H,1-2H3.
What are the key properties of 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane?
4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane has a molecular weight of 306.26 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylphenol;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 165079137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).