butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid

C12H21BO5 — CID 175059344

IUPACbutane-1,3-diol;(3,5-dimethylphenoxy)boronic acid
SMILESCC(O)CCO.Cc1cc(C)cc(OB(O)O)c1
InChIInChI=1S/C8H11BO3.C4H10O2/c1-6-3-7(2)5-8(4-6)12-9(10)11;1-4(6)2-3-5/h3-5,10-11H,1-2H3;4-6H,2-3H2,1H3
InChIKeyNYXCEUIXWNTUCJ-UHFFFAOYSA-N
MW256.11 g/mol
LogP0.40
Rot. Bonds4

About butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid

butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid (PubChem CID 175059344) has the molecular formula C12H21BO5 and a molecular weight of 256.11 g/mol. Its IUPAC name is butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid.

Molecular Properties

Compound Namebutane-1,3-diol;(3,5-dimethylphenoxy)boronic acid
PubChem CID175059344
Molecular FormulaC12H21BO5
Molecular Weight256.11 g/mol
Exact Mass256.15
IUPAC Namebutane-1,3-diol;(3,5-dimethylphenoxy)boronic acid
SMILESCC(O)CCO.Cc1cc(C)cc(OB(O)O)c1
InChIInChI=1S/C8H11BO3.C4H10O2/c1-6-3-7(2)5-8(4-6)12-9(10)11;1-4(6)2-3-5/h3-5,10-11H,1-2H3;4-6H,2-3H2,1H3
InChIKeyNYXCEUIXWNTUCJ-UHFFFAOYSA-N
XLogP0.40
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane-1,3-diol
CID 159666523
(4-fluorophenoxy)boronic acid;propane-1,2-diol
CID 175345760
butane-1,3-diol;butane-1,4-diol
CID 18381145
butane-1,3-diol;ethanol
CID 88835658
(3,4,5-trimethylphenoxy)boronic acid
CID 22237826
3-(2,4,6-trimethylphenoxy)butan-1-ol
CID 82077707
4-(3,5-dimethylphenoxy)-3-(methylamino)butan-1-ol
CID 64897598
4-(3,5-dimethylphenoxy)-3-(ethylamino)butan-1-ol
CID 64897803
(2R)-1-(3,5-dimethylphenyl)propan-2-ol
CID 93461855
butane-1,3-diol;4-methoxybutan-1-ol
CID 87928957
2-[4-(3,5-dimethylphenyl)-2-methylbutoxy]ethanol
CID 22374449
methylboronic acid;tris(1,3,5-trimethylbenzene)
CID 158888379

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid?
The IUPAC name of butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid (CID 175059344) is butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid.
What is the SMILES notation for butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid?
The canonical SMILES for butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid is CC(O)CCO.Cc1cc(C)cc(OB(O)O)c1.
What is the InChIKey of butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid?
The InChIKey is NYXCEUIXWNTUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO3.C4H10O2/c1-6-3-7(2)5-8(4-6)12-9(10)11;1-4(6)2-3-5/h3-5,10-11H,1-2H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid?
butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid has a molecular weight of 256.11 g/mol, XLogP of 0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid is sourced from PubChem (CID 175059344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).