boric acid;2-(hydroxymethyl)butane-1,4-diol

C5H15BO6 — CID 88776098

IUPACboric acid;2-(hydroxymethyl)butane-1,4-diol
SMILESOB(O)O.OCCC(CO)CO
InChIInChI=1S/C5H12O3.BH3O3/c6-2-1-5(3-7)4-8;2-1(3)4/h5-8H,1-4H2;2-4H
InChIKeyXEJJWHUAARVQHD-UHFFFAOYSA-N
MW181.98 g/mol
LogP-3.08
Rot. Bonds4

About boric acid;2-(hydroxymethyl)butane-1,4-diol

boric acid;2-(hydroxymethyl)butane-1,4-diol (PubChem CID 88776098) has the molecular formula C5H15BO6 and a molecular weight of 181.98 g/mol. Its IUPAC name is boric acid;2-(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Nameboric acid;2-(hydroxymethyl)butane-1,4-diol
PubChem CID88776098
Molecular FormulaC5H15BO6
Molecular Weight181.98 g/mol
Exact Mass182.10
IUPAC Nameboric acid;2-(hydroxymethyl)butane-1,4-diol
SMILESOB(O)O.OCCC(CO)CO
InChIInChI=1S/C5H12O3.BH3O3/c6-2-1-5(3-7)4-8;2-1(3)4/h5-8H,1-4H2;2-4H
InChIKeyXEJJWHUAARVQHD-UHFFFAOYSA-N
XLogP-3.08
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500181.98
LogP ≤ 5-3.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane
CID 87966428
2-(hydroxymethyl)butane-1,4-diol;nitric acid
CID 87107747
2-(hydroxymethyl)nonadecane-1,19-diol
CID 18361656
CID 159368277
CID 159368277
2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol
CID 87325012
2-(2,2-dimethylpropyl)butane-1,4-diol
CID 140997808
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
CID 173453943
CID 59269692
CID 59269692
(2R)-2-heptylbutane-1,4-diol
CID 129405629
(2S)-2-octylbutane-1,4-diol
CID 71417147
acetic acid;2-(hydroxymethyl)dodecane-1,12-diol
CID 173409455
azane;boric acid;ethane-1,2-diol
CID 172803577

Frequently Asked Questions

What is the IUPAC name of boric acid;2-(hydroxymethyl)butane-1,4-diol?
The IUPAC name of boric acid;2-(hydroxymethyl)butane-1,4-diol (CID 88776098) is boric acid;2-(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for boric acid;2-(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for boric acid;2-(hydroxymethyl)butane-1,4-diol is OB(O)O.OCCC(CO)CO.
What is the InChIKey of boric acid;2-(hydroxymethyl)butane-1,4-diol?
The InChIKey is XEJJWHUAARVQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.BH3O3/c6-2-1-5(3-7)4-8;2-1(3)4/h5-8H,1-4H2;2-4H.
What are the key properties of boric acid;2-(hydroxymethyl)butane-1,4-diol?
boric acid;2-(hydroxymethyl)butane-1,4-diol has a molecular weight of 181.98 g/mol, XLogP of -3.08, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;2-(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 88776098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).