3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid

C11H12O5 — CID 169447527

IUPAC3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILES[2H]C1([2H])C([2H])([2H])C1([2H])C(=O)C1=C(O)CC(C(=O)O)CC1=O
InChIInChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,12H,1-4H2,(H,15,16)/i1D2,2D2,5D
InChIKeyVBCTWYYWENEQCX-QJWYSIDNSA-N
MW229.24 g/mol
LogP0.84
Rot. Bonds3

About 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid

3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 169447527) has the molecular formula C11H12O5 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID169447527
Molecular FormulaC11H12O5
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILES[2H]C1([2H])C([2H])([2H])C1([2H])C(=O)C1=C(O)CC(C(=O)O)CC1=O
InChIInChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,12H,1-4H2,(H,15,16)/i1D2,2D2,5D
InChIKeyVBCTWYYWENEQCX-QJWYSIDNSA-N
XLogP0.84
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 169447527) is 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid is [2H]C1([2H])C([2H])([2H])C1([2H])C(=O)C1=C(O)CC(C(=O)O)CC1=O.
What is the InChIKey of 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VBCTWYYWENEQCX-QJWYSIDNSA-N. The full InChI is InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,12H,1-4H2,(H,15,16)/i1D2,2D2,5D.
What are the key properties of 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid?
3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-oxo-4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 169447527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).