6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C9H12O4 — CID 132518437

IUPAC6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILES[2H]C([2H])([2H])OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/i1D3
InChIKeyMYYLMIDEMAPSGH-FIBGUPNXSA-N
MW187.21 g/mol
LogP0.83
Rot. Bonds3

About 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 132518437) has the molecular formula C9H12O4 and a molecular weight of 187.21 g/mol. Its IUPAC name is 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID132518437
Molecular FormulaC9H12O4
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILES[2H]C([2H])([2H])OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/i1D3
InChIKeyMYYLMIDEMAPSGH-FIBGUPNXSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 132518437) is 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is [2H]C([2H])([2H])OC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MYYLMIDEMAPSGH-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3,(H,10,11)/i1D3.
What are the key properties of 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 187.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 132518437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).