1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid

C9H12O4 — CID 13348319

IUPAC1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid
SMILESO=C(O)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C9H12O4/c10-8(11)7-1-3-9(4-2-7)12-5-6-13-9/h1H,2-6H2,(H,10,11)
InChIKeyBLQAPOMFLDTGPM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.92
Rot. Bonds1

About 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid

1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid (PubChem CID 13348319) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid
PubChem CID13348319
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid
SMILESO=C(O)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C9H12O4/c10-8(11)7-1-3-9(4-2-7)12-5-6-13-9/h1H,2-6H2,(H,10,11)
InChIKeyBLQAPOMFLDTGPM-UHFFFAOYSA-N
XLogP0.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid?
The IUPAC name of 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid (CID 13348319) is 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid.
What is the SMILES notation for 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid?
The canonical SMILES for 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid is O=C(O)C1=CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid?
The InChIKey is BLQAPOMFLDTGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-8(11)7-1-3-9(4-2-7)12-5-6-13-9/h1H,2-6H2,(H,10,11).
What are the key properties of 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid?
1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid is sourced from PubChem (CID 13348319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).