1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid

C12H18O5 — CID 141070826

IUPAC1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC2(CCCCC2)OC1
InChIInChI=1S/C12H18O5/c13-9(14)12(10(15)16)7-6-11(17-8-12)4-2-1-3-5-11/h1-8H2,(H,13,14)(H,15,16)
InChIKeyRLMCBSXGYGQYQW-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.66
Rot. Bonds2

About 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid

1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid (PubChem CID 141070826) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid.

Molecular Properties

Compound Name1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid
PubChem CID141070826
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC2(CCCCC2)OC1
InChIInChI=1S/C12H18O5/c13-9(14)12(10(15)16)7-6-11(17-8-12)4-2-1-3-5-11/h1-8H2,(H,13,14)(H,15,16)
InChIKeyRLMCBSXGYGQYQW-UHFFFAOYSA-N
XLogP1.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid?
The IUPAC name of 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid (CID 141070826) is 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid.
What is the SMILES notation for 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid?
The canonical SMILES for 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid is O=C(O)C1(C(=O)O)CCC2(CCCCC2)OC1.
What is the InChIKey of 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid?
The InChIKey is RLMCBSXGYGQYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c13-9(14)12(10(15)16)7-6-11(17-8-12)4-2-1-3-5-11/h1-8H2,(H,13,14)(H,15,16).
What are the key properties of 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid?
1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[5.5]undecane-3,3-dicarboxylic acid is sourced from PubChem (CID 141070826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).