[4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid

C12H17BO4 — CID 106929992

IUPAC[4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid
SMILESCc1cc(OCOCC2CC2)ccc1B(O)O
InChIInChI=1S/C12H17BO4/c1-9-6-11(4-5-12(9)13(14)15)17-8-16-7-10-2-3-10/h4-6,10,14-15H,2-3,7-8H2,1H3
InChIKeyZATVFPATMWKTHI-UHFFFAOYSA-N
MW236.08 g/mol
LogP0.44
Rot. Bonds6

About [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid

[4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid (PubChem CID 106929992) has the molecular formula C12H17BO4 and a molecular weight of 236.08 g/mol. Its IUPAC name is [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid
PubChem CID106929992
Molecular FormulaC12H17BO4
Molecular Weight236.08 g/mol
Exact Mass236.12
IUPAC Name[4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid
SMILESCc1cc(OCOCC2CC2)ccc1B(O)O
InChIInChI=1S/C12H17BO4/c1-9-6-11(4-5-12(9)13(14)15)17-8-16-7-10-2-3-10/h4-6,10,14-15H,2-3,7-8H2,1H3
InChIKeyZATVFPATMWKTHI-UHFFFAOYSA-N
XLogP0.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid
CID 106929966
1-chloro-4-(cyclopropylmethoxymethoxy)benzene
CID 106931199
[2-methyl-4-(2-methylpropoxy)phenyl]boronic acid
CID 83140010
3-(cyclopropylmethoxymethoxy)aniline
CID 106928946
(4-cyclopentyloxy-2-methylphenyl)boronic acid
CID 83140342
[3-(cyclopropylmethoxymethoxy)phenyl]methanol
CID 106929767
[4-(cyclopentylmethoxy)-2-fluorophenyl]boronic acid
CID 65203320
(1S)-7-(cyclopropylmethoxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 114091372
[2-methyl-4-(2-methylbutoxy)phenyl]boronic acid
CID 83141077
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]boronic acid
CID 83140673
(1R)-1-[3-(cyclopropylmethoxymethoxy)phenyl]ethanamine
CID 106929329

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid?
The IUPAC name of [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid (CID 106929992) is [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid?
The canonical SMILES for [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid is Cc1cc(OCOCC2CC2)ccc1B(O)O.
What is the InChIKey of [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid?
The InChIKey is ZATVFPATMWKTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4/c1-9-6-11(4-5-12(9)13(14)15)17-8-16-7-10-2-3-10/h4-6,10,14-15H,2-3,7-8H2,1H3.
What are the key properties of [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid?
[4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid has a molecular weight of 236.08 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethoxymethoxy)-2-methylphenyl]boronic acid is sourced from PubChem (CID 106929992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).