4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid

C12H18O5 — CID 131691977

IUPAC4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid
SMILESO=C(O)C1CCC2(CCC3(CC2)OCCO3)O1
InChIInChI=1S/C12H18O5/c13-10(14)9-1-2-11(17-9)3-5-12(6-4-11)15-7-8-16-12/h9H,1-8H2,(H,13,14)
InChIKeyWBGNOFJKWKAXDE-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.31
Rot. Bonds1

About 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid

4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid (PubChem CID 131691977) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid.

Molecular Properties

Compound Name4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid
PubChem CID131691977
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid
SMILESO=C(O)C1CCC2(CCC3(CC2)OCCO3)O1
InChIInChI=1S/C12H18O5/c13-10(14)9-1-2-11(17-9)3-5-12(6-4-11)15-7-8-16-12/h9H,1-8H2,(H,13,14)
InChIKeyWBGNOFJKWKAXDE-UHFFFAOYSA-N
XLogP1.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid?
The IUPAC name of 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid (CID 131691977) is 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid.
What is the SMILES notation for 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid?
The canonical SMILES for 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid is O=C(O)C1CCC2(CCC3(CC2)OCCO3)O1.
What is the InChIKey of 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid?
The InChIKey is WBGNOFJKWKAXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c13-10(14)9-1-2-11(17-9)3-5-12(6-4-11)15-7-8-16-12/h9H,1-8H2,(H,13,14).
What are the key properties of 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid?
4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,12-trioxadispiro[4.2.48.25]tetradecane-3-carboxylic acid is sourced from PubChem (CID 131691977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).