3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid

C10H16O4 — CID 89463262

IUPAC3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid
SMILESCCC1COC2(CCC(C(=O)O)C2)O1
InChIInChI=1S/C10H16O4/c1-2-8-6-13-10(14-8)4-3-7(5-10)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyYLOVWBKFUCIQIH-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.39
Rot. Bonds2

About 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid

3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 89463262) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid
PubChem CID89463262
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid
SMILESCCC1COC2(CCC(C(=O)O)C2)O1
InChIInChI=1S/C10H16O4/c1-2-8-6-13-10(14-8)4-3-7(5-10)9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyYLOVWBKFUCIQIH-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid (CID 89463262) is 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid is CCC1COC2(CCC(C(=O)O)C2)O1.
What is the InChIKey of 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is YLOVWBKFUCIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-8-6-13-10(14-8)4-3-7(5-10)9(11)12/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid?
3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,4-dioxaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 89463262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).