2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C16H34O6 — CID 67711864

IUPAC2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(CO)COCC1CCCO1.CCC(CO)(CO)CO
InChIInChI=1S/C10H20O3.C6H14O3/c1-10(2,7-11)8-12-6-9-4-3-5-13-9;1-2-6(3-7,4-8)5-9/h9,11H,3-8H2,1-2H3;7-9H,2-5H2,1H3
InChIKeyCATGAEJJAPGGON-UHFFFAOYSA-N
MW322.44 g/mol
LogP0.56
Rot. Bonds9

About 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 67711864) has the molecular formula C16H34O6 and a molecular weight of 322.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID67711864
Molecular FormulaC16H34O6
Molecular Weight322.44 g/mol
Exact Mass322.24
IUPAC Name2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(CO)COCC1CCCO1.CCC(CO)(CO)CO
InChIInChI=1S/C10H20O3.C6H14O3/c1-10(2,7-11)8-12-6-9-4-3-5-13-9;1-2-6(3-7,4-8)5-9/h9,11H,3-8H2,1-2H3;7-9H,2-5H2,1H3
InChIKeyCATGAEJJAPGGON-UHFFFAOYSA-N
XLogP0.56
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 67711864) is 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CC(C)(CO)COCC1CCCO1.CCC(CO)(CO)CO.
What is the InChIKey of 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is CATGAEJJAPGGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3.C6H14O3/c1-10(2,7-11)8-12-6-9-4-3-5-13-9;1-2-6(3-7,4-8)5-9/h9,11H,3-8H2,1-2H3;7-9H,2-5H2,1H3.
What are the key properties of 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 322.44 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxolan-2-ylmethoxy)propan-1-ol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 67711864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).