3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid

C11H16O4 — CID 567514

IUPAC3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid
SMILESCC1C(=O)OC2(CCCCC2)C1C(=O)O
InChIInChI=1S/C11H16O4/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyKQQVCWVGEDINRY-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.58
Rot. Bonds1

About 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid

3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid (PubChem CID 567514) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid
PubChem CID567514
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid
SMILESCC1C(=O)OC2(CCCCC2)C1C(=O)O
InChIInChI=1S/C11H16O4/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyKQQVCWVGEDINRY-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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A-Factor
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid (CID 567514) is 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid is CC1C(=O)OC2(CCCCC2)C1C(=O)O.
What is the InChIKey of 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is KQQVCWVGEDINRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-8(9(12)13)11(15-10(7)14)5-3-2-4-6-11/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid?
3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 567514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).