1,7-dioxaspiro[4.4]nonane-2-carboxylic acid

C8H12O4 — CID 130585198

IUPAC1,7-dioxaspiro[4.4]nonane-2-carboxylic acid
SMILESO=C(O)C1CCC2(CCOC2)O1
InChIInChI=1S/C8H12O4/c9-7(10)6-1-2-8(12-6)3-4-11-5-8/h6H,1-5H2,(H,9,10)
InChIKeyOEHRNMNROLFJSB-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.41
Rot. Bonds1

About 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid

1,7-dioxaspiro[4.4]nonane-2-carboxylic acid (PubChem CID 130585198) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid.

Molecular Properties

Compound Name1,7-dioxaspiro[4.4]nonane-2-carboxylic acid
PubChem CID130585198
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1,7-dioxaspiro[4.4]nonane-2-carboxylic acid
SMILESO=C(O)C1CCC2(CCOC2)O1
InChIInChI=1S/C8H12O4/c9-7(10)6-1-2-8(12-6)3-4-11-5-8/h6H,1-5H2,(H,9,10)
InChIKeyOEHRNMNROLFJSB-UHFFFAOYSA-N
XLogP0.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid?
The IUPAC name of 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid (CID 130585198) is 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid.
What is the SMILES notation for 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid?
The canonical SMILES for 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid is O=C(O)C1CCC2(CCOC2)O1.
What is the InChIKey of 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid?
The InChIKey is OEHRNMNROLFJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-7(10)6-1-2-8(12-6)3-4-11-5-8/h6H,1-5H2,(H,9,10).
What are the key properties of 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid?
1,7-dioxaspiro[4.4]nonane-2-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dioxaspiro[4.4]nonane-2-carboxylic acid is sourced from PubChem (CID 130585198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).