boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol

C13H23BO6 — CID 174970272

IUPACboric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)Oc1ccc(CO)cc1.OB(O)O
InChIInChI=1S/C13H20O3.BH3O3/c1-12(2,15)13(3,4)16-11-7-5-10(9-14)6-8-11;2-1(3)4/h5-8,14-15H,9H2,1-4H3;2-4H
InChIKeyKWKSVMBJOPAXOB-UHFFFAOYSA-N
MW286.13 g/mol
LogP0.06
Rot. Bonds4

About boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol

boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol (PubChem CID 174970272) has the molecular formula C13H23BO6 and a molecular weight of 286.13 g/mol. Its IUPAC name is boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Nameboric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol
PubChem CID174970272
Molecular FormulaC13H23BO6
Molecular Weight286.13 g/mol
Exact Mass286.16
IUPAC Nameboric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)Oc1ccc(CO)cc1.OB(O)O
InChIInChI=1S/C13H20O3.BH3O3/c1-12(2,15)13(3,4)16-11-7-5-10(9-14)6-8-11;2-1(3)4/h5-8,14-15H,9H2,1-4H3;2-4H
InChIKeyKWKSVMBJOPAXOB-UHFFFAOYSA-N
XLogP0.06
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol?
The IUPAC name of boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol (CID 174970272) is boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol?
The canonical SMILES for boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)Oc1ccc(CO)cc1.OB(O)O.
What is the InChIKey of boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol?
The InChIKey is KWKSVMBJOPAXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3.BH3O3/c1-12(2,15)13(3,4)16-11-7-5-10(9-14)6-8-11;2-1(3)4/h5-8,14-15H,9H2,1-4H3;2-4H.
What are the key properties of boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol?
boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol has a molecular weight of 286.13 g/mol, XLogP of 0.06, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;3-[4-(hydroxymethyl)phenoxy]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 174970272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).