2,5-dioxaspiro[3.5]nonane-7-carboxylic acid

C8H12O4 — CID 155820201

IUPAC2,5-dioxaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)C1CCC2(COC2)OC1
InChIInChI=1S/C8H12O4/c9-7(10)6-1-2-8(12-3-6)4-11-5-8/h6H,1-5H2,(H,9,10)
InChIKeyYNIXZNIXGBAVKH-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.27
Rot. Bonds1

About 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid

2,5-dioxaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 155820201) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2,5-dioxaspiro[3.5]nonane-7-carboxylic acid
PubChem CID155820201
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2,5-dioxaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)C1CCC2(COC2)OC1
InChIInChI=1S/C8H12O4/c9-7(10)6-1-2-8(12-3-6)4-11-5-8/h6H,1-5H2,(H,9,10)
InChIKeyYNIXZNIXGBAVKH-UHFFFAOYSA-N
XLogP0.27
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 ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid (CID 155820201) is 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid is O=C(O)C1CCC2(COC2)OC1.
What is the InChIKey of 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is YNIXZNIXGBAVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-7(10)6-1-2-8(12-3-6)4-11-5-8/h6H,1-5H2,(H,9,10).
What are the key properties of 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid?
2,5-dioxaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 155820201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).