7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid

C11H16O5 — CID 2836710

IUPAC7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid
SMILESCC1(C)CC2(CCO1)OC(=O)CC2C(=O)O
InChIInChI=1S/C11H16O5/c1-10(2)6-11(3-4-15-10)7(9(13)14)5-8(12)16-11/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyFQSXVGKZDFOMPF-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.96
Rot. Bonds1

About 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid

7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid (PubChem CID 2836710) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid
PubChem CID2836710
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid
SMILESCC1(C)CC2(CCO1)OC(=O)CC2C(=O)O
InChIInChI=1S/C11H16O5/c1-10(2)6-11(3-4-15-10)7(9(13)14)5-8(12)16-11/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyFQSXVGKZDFOMPF-UHFFFAOYSA-N
XLogP0.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid (CID 2836710) is 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid is CC1(C)CC2(CCO1)OC(=O)CC2C(=O)O.
What is the InChIKey of 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is FQSXVGKZDFOMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-10(2)6-11(3-4-15-10)7(9(13)14)5-8(12)16-11/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid?
7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 2836710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).