3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

C11H18O4 — CID 83704103

IUPAC3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESCCC1COC2(CCC(C(=O)O)CC2)O1
InChIInChI=1S/C11H18O4/c1-2-9-7-14-11(15-9)5-3-8(4-6-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyKVCRWBXLRGCERT-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.78
Rot. Bonds2

About 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (PubChem CID 83704103) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
PubChem CID83704103
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
SMILESCCC1COC2(CCC(C(=O)O)CC2)O1
InChIInChI=1S/C11H18O4/c1-2-9-7-14-11(15-9)5-3-8(4-6-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyKVCRWBXLRGCERT-UHFFFAOYSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.78
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[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid (CID 83704103) is 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid is CCC1COC2(CCC(C(=O)O)CC2)O1.
What is the InChIKey of 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is KVCRWBXLRGCERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-9-7-14-11(15-9)5-3-8(4-6-11)10(12)13/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid?
3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.78, 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[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 83704103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).