3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid

C9H12O4 — CID 10910211

IUPAC3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid
SMILESO=C1CC2(CCCC2)C(C(=O)O)O1
InChIInChI=1S/C9H12O4/c10-6-5-9(3-1-2-4-9)7(13-6)8(11)12/h7H,1-5H2,(H,11,12)
InChIKeyHCCOPXQAONQJBJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.95
Rot. Bonds1

About 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid

3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid (PubChem CID 10910211) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid
PubChem CID10910211
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid
SMILESO=C1CC2(CCCC2)C(C(=O)O)O1
InChIInChI=1S/C9H12O4/c10-6-5-9(3-1-2-4-9)7(13-6)8(11)12/h7H,1-5H2,(H,11,12)
InChIKeyHCCOPXQAONQJBJ-UHFFFAOYSA-N
XLogP0.95
TPSA63.60 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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,8R)-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-8-carboxylic acid
CID 101316739
7,7-Difluoro-2-oxaspiro[4.4]nonane-3-carboxylic acid
CID 162422513
3-(Difluoromethyl)-1-oxo-2-oxaspiro[4.4]nonane-3-carboxylic acid
CID 165543761
1-Oxo-3-(trifluoromethyl)-2-oxaspiro[4.4]nonane-3-carboxylic acid
CID 165835682
4-Propyloxolane-2-carboxylic acid
CID 20309811
5-Oxo-4-propyloxolane-2-carboxylic acid
CID 67541536
2-Cyclopentyl-2-(2,2-dimethylbutanoyloxy)acetic acid
CID 71233076
4-Hydroxy-2-oxaspiro[4.4]nonan-3-one
CID 71439965
4-Butyl-5-oxotetrahydrofuran-2-carboxylic acid
CID 3821872
(2R,4R)-4-butyl-5-oxooxolane-2-carboxylic acid
CID 7076204
(2R,4S)-4-butyl-5-oxooxolane-2-carboxylic acid
CID 7076206
(2S,4R)-4-butyl-5-oxooxolane-2-carboxylic acid
CID 7076208

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid?
The IUPAC name of 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid (CID 10910211) is 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid.
What is the SMILES notation for 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid?
The canonical SMILES for 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid is O=C1CC2(CCCC2)C(C(=O)O)O1.
What is the InChIKey of 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid?
The InChIKey is HCCOPXQAONQJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-6-5-9(3-1-2-4-9)7(13-6)8(11)12/h7H,1-5H2,(H,11,12).
What are the key properties of 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid?
3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-oxaspiro[4.4]nonane-1-carboxylic acid is sourced from PubChem (CID 10910211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).