3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid

C12H22O6 — CID 144582732

IUPAC3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid
SMILESCC(O)COC1COCCCCC(C(=O)O)CO1
InChIInChI=1S/C12H22O6/c1-9(13)6-17-11-8-16-5-3-2-4-10(7-18-11)12(14)15/h9-11,13H,2-8H2,1H3,(H,14,15)
InChIKeyAHSGLYFNZCTSTI-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.63
Rot. Bonds4

About 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid

3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid (PubChem CID 144582732) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid
PubChem CID144582732
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid
SMILESCC(O)COC1COCCCCC(C(=O)O)CO1
InChIInChI=1S/C12H22O6/c1-9(13)6-17-11-8-16-5-3-2-4-10(7-18-11)12(14)15/h9-11,13H,2-8H2,1H3,(H,14,15)
InChIKeyAHSGLYFNZCTSTI-UHFFFAOYSA-N
XLogP0.63
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid?
The IUPAC name of 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid (CID 144582732) is 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid?
The canonical SMILES for 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid is CC(O)COC1COCCCCC(C(=O)O)CO1.
What is the InChIKey of 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid?
The InChIKey is AHSGLYFNZCTSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-9(13)6-17-11-8-16-5-3-2-4-10(7-18-11)12(14)15/h9-11,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid?
3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid has a molecular weight of 262.30 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropoxy)-1,4-dioxecane-6-carboxylic acid is sourced from PubChem (CID 144582732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).