propane-1,2-diol;propoxyboronic acid

C6H17BO5 — CID 158326644

IUPACpropane-1,2-diol;propoxyboronic acid
SMILESCC(O)CO.CCCOB(O)O
InChIInChI=1S/C3H9BO3.C3H8O2/c1-2-3-7-4(5)6;1-3(5)2-4/h5-6H,2-3H2,1H3;3-5H,2H2,1H3
InChIKeyGPMJYNKUVXITEV-UHFFFAOYSA-N
MW180.01 g/mol
LogP-1.26
Rot. Bonds4

About propane-1,2-diol;propoxyboronic acid

propane-1,2-diol;propoxyboronic acid (PubChem CID 158326644) has the molecular formula C6H17BO5 and a molecular weight of 180.01 g/mol. Its IUPAC name is propane-1,2-diol;propoxyboronic acid.

Molecular Properties

Compound Namepropane-1,2-diol;propoxyboronic acid
PubChem CID158326644
Molecular FormulaC6H17BO5
Molecular Weight180.01 g/mol
Exact Mass180.12
IUPAC Namepropane-1,2-diol;propoxyboronic acid
SMILESCC(O)CO.CCCOB(O)O
InChIInChI=1S/C3H9BO3.C3H8O2/c1-2-3-7-4(5)6;1-3(5)2-4/h5-6H,2-3H2,1H3;3-5H,2H2,1H3
InChIKeyGPMJYNKUVXITEV-UHFFFAOYSA-N
XLogP-1.26
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 5-1.26
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

propane-1,2-diol
CID 23506506
pentane;propane-1,2-diol
CID 88731847
1-(3-butoxypropoxy)butane;propane-1,2-diol
CID 87596955
methoxymethane;propane-1,2-diol
CID 23435252
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
1,2-dimethoxyethane;propane-1,2-diol
CID 87359366
nonadecoxyboronic acid
CID 154133434
(3-hydroxy-2-methylpropoxy)boronic acid
CID 18764610
3-ethyl-2,3-dipropoxypentane;propane-1,2-diol
CID 158196874
ethane-1,2-diamine;tetrakis(propane-1,2-diol)
CID 19100522
copper;hexoxyboronic acid
CID 174901938

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;propoxyboronic acid?
The IUPAC name of propane-1,2-diol;propoxyboronic acid (CID 158326644) is propane-1,2-diol;propoxyboronic acid.
What is the SMILES notation for propane-1,2-diol;propoxyboronic acid?
The canonical SMILES for propane-1,2-diol;propoxyboronic acid is CC(O)CO.CCCOB(O)O.
What is the InChIKey of propane-1,2-diol;propoxyboronic acid?
The InChIKey is GPMJYNKUVXITEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9BO3.C3H8O2/c1-2-3-7-4(5)6;1-3(5)2-4/h5-6H,2-3H2,1H3;3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;propoxyboronic acid?
propane-1,2-diol;propoxyboronic acid has a molecular weight of 180.01 g/mol, XLogP of -1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;propoxyboronic acid is sourced from PubChem (CID 158326644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).