(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid

C11H15BO3 — CID 139964809

IUPAC(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid
SMILESC=CCOc1c(C)cc(C)cc1B(O)O
InChIInChI=1S/C11H15BO3/c1-4-5-15-11-9(3)6-8(2)7-10(11)12(13)14/h4,6-7,13-14H,1,5H2,2-3H3
InChIKeyASVWXFXNFGUXHX-UHFFFAOYSA-N
MW206.05 g/mol
LogP0.55
Rot. Bonds4

About (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid

(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid (PubChem CID 139964809) has the molecular formula C11H15BO3 and a molecular weight of 206.05 g/mol. Its IUPAC name is (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid
PubChem CID139964809
Molecular FormulaC11H15BO3
Molecular Weight206.05 g/mol
Exact Mass206.11
IUPAC Name(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid
SMILESC=CCOc1c(C)cc(C)cc1B(O)O
InChIInChI=1S/C11H15BO3/c1-4-5-15-11-9(3)6-8(2)7-10(11)12(13)14/h4,6-7,13-14H,1,5H2,2-3H3
InChIKeyASVWXFXNFGUXHX-UHFFFAOYSA-N
XLogP0.55
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.05
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid?
The IUPAC name of (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid (CID 139964809) is (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid.
What is the SMILES notation for (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid?
The canonical SMILES for (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid is C=CCOc1c(C)cc(C)cc1B(O)O.
What is the InChIKey of (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid?
The InChIKey is ASVWXFXNFGUXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO3/c1-4-5-15-11-9(3)6-8(2)7-10(11)12(13)14/h4,6-7,13-14H,1,5H2,2-3H3.
What are the key properties of (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid?
(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid has a molecular weight of 206.05 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid is sourced from PubChem (CID 139964809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).