2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol

C11H22O4 — CID 141086608

IUPAC2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol
SMILESCCC1COC(CO)(C(C)(C)CO)OC1
InChIInChI=1S/C11H22O4/c1-4-9-5-14-11(8-13,15-6-9)10(2,3)7-12/h9,12-13H,4-8H2,1-3H3
InChIKeyQFUKSTHCODCFCC-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.77
Rot. Bonds4

About 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol

2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol (PubChem CID 141086608) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol
PubChem CID141086608
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol
SMILESCCC1COC(CO)(C(C)(C)CO)OC1
InChIInChI=1S/C11H22O4/c1-4-9-5-14-11(8-13,15-6-9)10(2,3)7-12/h9,12-13H,4-8H2,1-3H3
InChIKeyQFUKSTHCODCFCC-UHFFFAOYSA-N
XLogP0.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol (CID 141086608) is 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol is CCC1COC(CO)(C(C)(C)CO)OC1.
What is the InChIKey of 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol?
The InChIKey is QFUKSTHCODCFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-4-9-5-14-11(8-13,15-6-9)10(2,3)7-12/h9,12-13H,4-8H2,1-3H3.
What are the key properties of 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol?
2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol has a molecular weight of 218.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-2-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 141086608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).