2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)

C28H62O13 — CID 167586490

IUPAC2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)
SMILESCCC(O)COCC(CC)(CO)COCC(O)CC.CCC(O)COCC(O)CO.CCC(O)COCC(O)CO
InChIInChI=1S/C14H30O5.2C7H16O4/c1-4-12(16)7-18-10-14(6-3,9-15)11-19-8-13(17)5-2;2*1-2-6(9)4-11-5-7(10)3-8/h12-13,15-17H,4-11H2,1-3H3;2*6-10H,2-5H2,1H3
InChIKeyHWGXQYUFHZEVTL-UHFFFAOYSA-N
MW606.79 g/mol
LogP-0.80
Rot. Bonds24

About 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)

2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol) (PubChem CID 167586490) has the molecular formula C28H62O13 and a molecular weight of 606.79 g/mol. Its IUPAC name is 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol).

Molecular Properties

Compound Name2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)
PubChem CID167586490
Molecular FormulaC28H62O13
Molecular Weight606.79 g/mol
Exact Mass606.42
IUPAC Name2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)
SMILESCCC(O)COCC(CC)(CO)COCC(O)CC.CCC(O)COCC(O)CO.CCC(O)COCC(O)CO
InChIInChI=1S/C14H30O5.2C7H16O4/c1-4-12(16)7-18-10-14(6-3,9-15)11-19-8-13(17)5-2;2*1-2-6(9)4-11-5-7(10)3-8/h12-13,15-17H,4-11H2,1-3H3;2*6-10H,2-5H2,1H3
InChIKeyHWGXQYUFHZEVTL-UHFFFAOYSA-N
XLogP-0.80
TPSA218.99 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 5-0.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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Related Compounds

2,2-bis(2-hydroxybutoxymethyl)butan-1-ol
CID 164930760
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-(2-hydroxybutoxy)propane-1,2-diol;3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxybutoxy)propoxy]propoxy]propoxy]propoxy]propane-1,2-diol
CID 159453764
1-[2,2-bis(2-hydroxybutoxymethyl)butoxy]butan-2-ol
CID 118403092
3-[3-(2,3-dihydroxypropoxy)-2-[[3-(2,3-dihydroxypropoxy)-2,2-bis(2,3-dihydroxypropoxymethyl)propoxy]methyl]-2-(2,3-dihydroxypropoxymethyl)propoxy]propane-1,2-diol
CID 137404860
3-[3-[3-[2-[[2-[2,3-bis(2,3-dihydroxypropoxy)propoxy]-3-[2-(2,3-dihydroxypropoxy)-3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]propoxy]methyl]-2-[[3-[2-(2,3-dihydroxypropoxy)-3-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]-2-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]propoxy]methyl]butoxy]-2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]propoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 155644548
3-(3-hydroxy-2,2-dimethylpropoxy)propane-1,2-diol
CID 18991200
3-(2-hydroxybutoxy)-2-(2-hydroxybutoxymethyl)propan-1-ol
CID 164930763
2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol
CID 135274617
3-(2,3-dihydroxypropoxy)-2-methylpropane-1,2-diol
CID 56623238
3-(2-hydroxy-2-methylpropoxy)propane-1,2-diol
CID 174900161
3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
3-(2,2-difluoro-2-methoxyethoxy)propane-1,2-diol
CID 21136336

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)?
The IUPAC name of 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol) (CID 167586490) is 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol).
What is the SMILES notation for 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)?
The canonical SMILES for 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol) is CCC(O)COCC(CC)(CO)COCC(O)CC.CCC(O)COCC(O)CO.CCC(O)COCC(O)CO.
What is the InChIKey of 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)?
The InChIKey is HWGXQYUFHZEVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5.2C7H16O4/c1-4-12(16)7-18-10-14(6-3,9-15)11-19-8-13(17)5-2;2*1-2-6(9)4-11-5-7(10)3-8/h12-13,15-17H,4-11H2,1-3H3;2*6-10H,2-5H2,1H3.
What are the key properties of 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)?
2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol) has a molecular weight of 606.79 g/mol, XLogP of -0.80, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol) is sourced from PubChem (CID 167586490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).