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

C8H12O4 — CID 21467222

IUPAC1,4-dioxaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)C1CCC2(C1)OCCO2
InChIInChI=1S/C8H12O4/c9-7(10)6-1-2-8(5-6)11-3-4-12-8/h6H,1-5H2,(H,9,10)
InChIKeySJPCUMPAAUQLJX-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.61
Rot. Bonds1

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

1,4-dioxaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 21467222) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxaspiro[4.4]nonane-8-carboxylic acid
PubChem CID21467222
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1,4-dioxaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(O)C1CCC2(C1)OCCO2
InChIInChI=1S/C8H12O4/c9-7(10)6-1-2-8(5-6)11-3-4-12-8/h6H,1-5H2,(H,9,10)
InChIKeySJPCUMPAAUQLJX-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid (CID 21467222) is 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid is O=C(O)C1CCC2(C1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is SJPCUMPAAUQLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-7(10)6-1-2-8(5-6)11-3-4-12-8/h6H,1-5H2,(H,9,10).
What are the key properties of 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid?
1,4-dioxaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 21467222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).