bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate

C24H51BO11 — CID 58795151

IUPACbis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate
SMILESCC(O)COC(C)COC(C)COB(OCC(C)OCCCO)OCC(C)OCC(C)OCC(C)O
InChIInChI=1S/C24H51BO11/c1-18(27)11-30-20(3)13-32-23(6)16-35-25(34-15-22(5)29-10-8-9-26)36-17-24(7)33-14-21(4)31-12-19(2)28/h18-24,26-28H,8-17H2,1-7H3
InChIKeyREGYLYHEBIVZDQ-UHFFFAOYSA-N
MW526.47 g/mol
LogP1.19
Rot. Bonds25

About bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate

bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate (PubChem CID 58795151) has the molecular formula C24H51BO11 and a molecular weight of 526.47 g/mol. Its IUPAC name is bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate.

Molecular Properties

Compound Namebis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate
PubChem CID58795151
Molecular FormulaC24H51BO11
Molecular Weight526.47 g/mol
Exact Mass526.35
IUPAC Namebis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate
SMILESCC(O)COC(C)COC(C)COB(OCC(C)OCCCO)OCC(C)OCC(C)OCC(C)O
InChIInChI=1S/C24H51BO11/c1-18(27)11-30-20(3)13-32-23(6)16-35-25(34-15-22(5)29-10-8-9-26)36-17-24(7)33-14-21(4)31-12-19(2)28/h18-24,26-28H,8-17H2,1-7H3
InChIKeyREGYLYHEBIVZDQ-UHFFFAOYSA-N
XLogP1.19
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate?
The IUPAC name of bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate (CID 58795151) is bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate.
What is the SMILES notation for bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate?
The canonical SMILES for bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate is CC(O)COC(C)COC(C)COB(OCC(C)OCCCO)OCC(C)OCC(C)OCC(C)O.
What is the InChIKey of bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate?
The InChIKey is REGYLYHEBIVZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BO11/c1-18(27)11-30-20(3)13-32-23(6)16-35-25(34-15-22(5)29-10-8-9-26)36-17-24(7)33-14-21(4)31-12-19(2)28/h18-24,26-28H,8-17H2,1-7H3.
What are the key properties of bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate?
bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate has a molecular weight of 526.47 g/mol, XLogP of 1.19, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate is sourced from PubChem (CID 58795151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).