ethyl-(3-methylphenoxy)borinic acid

C9H13BO2 — CID 175058846

IUPACethyl-(3-methylphenoxy)borinic acid
SMILESCCB(O)Oc1cccc(C)c1
InChIInChI=1S/C9H13BO2/c1-3-10(11)12-9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3
InChIKeyIGJVEOZIPVDSTI-UHFFFAOYSA-N
MW164.01 g/mol
LogP1.87
Rot. Bonds3

About ethyl-(3-methylphenoxy)borinic acid

ethyl-(3-methylphenoxy)borinic acid (PubChem CID 175058846) has the molecular formula C9H13BO2 and a molecular weight of 164.01 g/mol. Its IUPAC name is ethyl-(3-methylphenoxy)borinic acid.

Molecular Properties

Compound Nameethyl-(3-methylphenoxy)borinic acid
PubChem CID175058846
Molecular FormulaC9H13BO2
Molecular Weight164.01 g/mol
Exact Mass164.10
IUPAC Nameethyl-(3-methylphenoxy)borinic acid
SMILESCCB(O)Oc1cccc(C)c1
InChIInChI=1S/C9H13BO2/c1-3-10(11)12-9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3
InChIKeyIGJVEOZIPVDSTI-UHFFFAOYSA-N
XLogP1.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.01
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethenyl-bis(3-methylphenoxy)borane
CID 68503964
ethane;1-ethoxy-3-methylbenzene;methanol
CID 142994688
ethane;propane;1,3-xylene
CID 144528046
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[(E)-2-methylbut-2-enoxy]benzene
CID 142973314
1-(3-chloroprop-2-enoxy)-3-methylbenzene
CID 554611
2-chloro-2-(3-methylphenoxy)ethanol
CID 70372879
2-ethyl-4-(3-methylphenoxy)but-2-enoic acid
CID 77100463
2-chloroethyl (3-methylphenyl) carbonate
CID 91704252
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-(3-methylphenoxy)butan-2-one
CID 19100291
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788

Frequently Asked Questions

What is the IUPAC name of ethyl-(3-methylphenoxy)borinic acid?
The IUPAC name of ethyl-(3-methylphenoxy)borinic acid (CID 175058846) is ethyl-(3-methylphenoxy)borinic acid.
What is the SMILES notation for ethyl-(3-methylphenoxy)borinic acid?
The canonical SMILES for ethyl-(3-methylphenoxy)borinic acid is CCB(O)Oc1cccc(C)c1.
What is the InChIKey of ethyl-(3-methylphenoxy)borinic acid?
The InChIKey is IGJVEOZIPVDSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2/c1-3-10(11)12-9-6-4-5-8(2)7-9/h4-7,11H,3H2,1-2H3.
What are the key properties of ethyl-(3-methylphenoxy)borinic acid?
ethyl-(3-methylphenoxy)borinic acid has a molecular weight of 164.01 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(3-methylphenoxy)borinic acid is sourced from PubChem (CID 175058846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).