2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol

C12H26O5 — CID 20798433

IUPAC2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)OC(CO)(CO)CCC
InChIInChI=1S/C12H26O5/c1-3-5-11(7-13,8-14)17-12(9-15,10-16)6-4-2/h13-16H,3-10H2,1-2H3
InChIKeyABDGZYRVGJGFGZ-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.05
Rot. Bonds10

About 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol

2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol (PubChem CID 20798433) has the molecular formula C12H26O5 and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol
PubChem CID20798433
Molecular FormulaC12H26O5
Molecular Weight250.33 g/mol
Exact Mass250.18
IUPAC Name2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)OC(CO)(CO)CCC
InChIInChI=1S/C12H26O5/c1-3-5-11(7-13,8-14)17-12(9-15,10-16)6-4-2/h13-16H,3-10H2,1-2H3
InChIKeyABDGZYRVGJGFGZ-UHFFFAOYSA-N
XLogP0.05
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol?
The IUPAC name of 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol (CID 20798433) is 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol.
What is the SMILES notation for 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol?
The canonical SMILES for 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol is CCCC(CO)(CO)OC(CO)(CO)CCC.
What is the InChIKey of 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol?
The InChIKey is ABDGZYRVGJGFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5/c1-3-5-11(7-13,8-14)17-12(9-15,10-16)6-4-2/h13-16H,3-10H2,1-2H3.
What are the key properties of 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol?
2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol has a molecular weight of 250.33 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(hydroxymethyl)pentan-2-yl]oxy-2-propylpropane-1,3-diol is sourced from PubChem (CID 20798433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).