6-oxospiro[2.5]octane-2-carboxylic acid

C9H12O3 — CID 84653004

IUPAC6-oxospiro[2.5]octane-2-carboxylic acid
SMILESO=C1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C9H12O3/c10-6-1-3-9(4-2-6)5-7(9)8(11)12/h7H,1-5H2,(H,11,12)
InChIKeyXWPWZXQXQJZMFU-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.22
Rot. Bonds1

About 6-oxospiro[2.5]octane-2-carboxylic acid

6-oxospiro[2.5]octane-2-carboxylic acid (PubChem CID 84653004) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-oxospiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-oxospiro[2.5]octane-2-carboxylic acid
PubChem CID84653004
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-oxospiro[2.5]octane-2-carboxylic acid
SMILESO=C1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C9H12O3/c10-6-1-3-9(4-2-6)5-7(9)8(11)12/h7H,1-5H2,(H,11,12)
InChIKeyXWPWZXQXQJZMFU-UHFFFAOYSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-oxospiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-oxospiro[2.5]octane-2-carboxylic acid (CID 84653004) is 6-oxospiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-oxospiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-oxospiro[2.5]octane-2-carboxylic acid is O=C1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-oxospiro[2.5]octane-2-carboxylic acid?
The InChIKey is XWPWZXQXQJZMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-6-1-3-9(4-2-6)5-7(9)8(11)12/h7H,1-5H2,(H,11,12).
What are the key properties of 6-oxospiro[2.5]octane-2-carboxylic acid?
6-oxospiro[2.5]octane-2-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxospiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 84653004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).