[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid

C13H21BO4 — CID 103034423

IUPAC[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
SMILESCOC(C)(C)CCOc1ccc(B(O)O)c(C)c1
InChIInChI=1S/C13H21BO4/c1-10-9-11(5-6-12(10)14(15)16)18-8-7-13(2,3)17-4/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeySQEQYDHCVLNEGW-UHFFFAOYSA-N
MW252.12 g/mol
LogP0.87
Rot. Bonds6

About [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid

[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid (PubChem CID 103034423) has the molecular formula C13H21BO4 and a molecular weight of 252.12 g/mol. Its IUPAC name is [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
PubChem CID103034423
Molecular FormulaC13H21BO4
Molecular Weight252.12 g/mol
Exact Mass252.15
IUPAC Name[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
SMILESCOC(C)(C)CCOc1ccc(B(O)O)c(C)c1
InChIInChI=1S/C13H21BO4/c1-10-9-11(5-6-12(10)14(15)16)18-8-7-13(2,3)17-4/h5-6,9,15-16H,7-8H2,1-4H3
InChIKeySQEQYDHCVLNEGW-UHFFFAOYSA-N
XLogP0.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
CID 106665624
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103036208
3-(3-methoxy-3-methylbutoxy)phenol
CID 59527181
[2-methyl-4-(2-methylsulfonylethoxy)phenyl]boronic acid
CID 83140998
[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
CID 83140010
1-chloro-4-(3-methoxy-3-methylbutoxy)benzene
CID 102974966
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]boronic acid
CID 83140673
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
2-ethoxy-4-(3-methoxy-3-methylbutoxy)aniline
CID 106664929
(NE)-N-[1-[4-(3-methoxy-3-methylbutoxy)phenyl]ethylidene]hydroxylamine
CID 103033958

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid?
The IUPAC name of [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid (CID 103034423) is [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid?
The canonical SMILES for [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid is COC(C)(C)CCOc1ccc(B(O)O)c(C)c1.
What is the InChIKey of [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid?
The InChIKey is SQEQYDHCVLNEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO4/c1-10-9-11(5-6-12(10)14(15)16)18-8-7-13(2,3)17-4/h5-6,9,15-16H,7-8H2,1-4H3.
What are the key properties of [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid?
[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid has a molecular weight of 252.12 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid is sourced from PubChem (CID 103034423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).