3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid

C11H20O4 — CID 142657649

IUPAC3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid
SMILESCCC1COC(C(C)(C)CC(=O)O)OC1
InChIInChI=1S/C11H20O4/c1-4-8-6-14-10(15-7-8)11(2,3)5-9(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)
InChIKeyNOSJZBUQGZZOLX-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.89
Rot. Bonds4

About 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid

3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid (PubChem CID 142657649) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid
PubChem CID142657649
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid
SMILESCCC1COC(C(C)(C)CC(=O)O)OC1
InChIInChI=1S/C11H20O4/c1-4-8-6-14-10(15-7-8)11(2,3)5-9(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)
InChIKeyNOSJZBUQGZZOLX-UHFFFAOYSA-N
XLogP1.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid (CID 142657649) is 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid is CCC1COC(C(C)(C)CC(=O)O)OC1.
What is the InChIKey of 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid?
The InChIKey is NOSJZBUQGZZOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-8-6-14-10(15-7-8)11(2,3)5-9(12)13/h8,10H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid?
3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid has a molecular weight of 216.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1,3-dioxan-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 142657649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).