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

C11H14O6 — CID 13383445

IUPAC7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid
SMILESO=C(O)CC1=C(C(=O)O)CCC2(C1)OCCO2
InChIInChI=1S/C11H14O6/c12-9(13)5-7-6-11(16-3-4-17-11)2-1-8(7)10(14)15/h1-6H2,(H,12,13)(H,14,15)
InChIKeyWJWFRJKSMZYMHQ-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.77
Rot. Bonds3

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

7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid (PubChem CID 13383445) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid.

Molecular Properties

Compound Name7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid
PubChem CID13383445
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid
SMILESO=C(O)CC1=C(C(=O)O)CCC2(C1)OCCO2
InChIInChI=1S/C11H14O6/c12-9(13)5-7-6-11(16-3-4-17-11)2-1-8(7)10(14)15/h1-6H2,(H,12,13)(H,14,15)
InChIKeyWJWFRJKSMZYMHQ-UHFFFAOYSA-N
XLogP0.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid?
The IUPAC name of 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid (CID 13383445) is 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid.
What is the SMILES notation for 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid?
The canonical SMILES for 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid is O=C(O)CC1=C(C(=O)O)CCC2(C1)OCCO2.
What is the InChIKey of 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid?
The InChIKey is WJWFRJKSMZYMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c12-9(13)5-7-6-11(16-3-4-17-11)2-1-8(7)10(14)15/h1-6H2,(H,12,13)(H,14,15).
What are the key properties of 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid?
7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(carboxymethyl)-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylic acid is sourced from PubChem (CID 13383445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).