diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate

C14H20O5 — CID 135036865

IUPACdiethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILES[2H]C12CC(=O)CC1CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C14H20O5/c1-3-18-12(16)14(13(17)19-4-2)7-9-5-11(15)6-10(9)8-14/h9-10H,3-8H2,1-2H3/i9D
InChIKeyFLOJMAGXSICFDV-QOWOAITPSA-N
MW269.32 g/mol
LogP1.49
Rot. Bonds4

About diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate

diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate (PubChem CID 135036865) has the molecular formula C14H20O5 and a molecular weight of 269.32 g/mol. Its IUPAC name is diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate
PubChem CID135036865
Molecular FormulaC14H20O5
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Namediethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILES[2H]C12CC(=O)CC1CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C14H20O5/c1-3-18-12(16)14(13(17)19-4-2)7-9-5-11(15)6-10(9)8-14/h9-10H,3-8H2,1-2H3/i9D
InChIKeyFLOJMAGXSICFDV-QOWOAITPSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate (CID 135036865) is diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate is [2H]C12CC(=O)CC1CC(C(=O)OCC)(C(=O)OCC)C2.
What is the InChIKey of diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The InChIKey is FLOJMAGXSICFDV-QOWOAITPSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-18-12(16)14(13(17)19-4-2)7-9-5-11(15)6-10(9)8-14/h9-10H,3-8H2,1-2H3/i9D.
What are the key properties of diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate?
diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate has a molecular weight of 269.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6a-deuterio-5-oxo-3,3a,4,6-tetrahydro-1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 135036865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).