diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate

C16H20O5 — CID 134837485

IUPACdiethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC=CC(=O)CC2C1
InChIInChI=1S/C16H20O5/c1-3-20-14(18)16(15(19)21-4-2)9-11-6-5-7-13(17)8-12(11)10-16/h5-7,12H,3-4,8-10H2,1-2H3
InChIKeyPKCQIQJSTZNOFD-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.96
Rot. Bonds4

About diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate

diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate (PubChem CID 134837485) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate
PubChem CID134837485
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namediethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC=CC(=O)CC2C1
InChIInChI=1S/C16H20O5/c1-3-20-14(18)16(15(19)21-4-2)9-11-6-5-7-13(17)8-12(11)10-16/h5-7,12H,3-4,8-10H2,1-2H3
InChIKeyPKCQIQJSTZNOFD-UHFFFAOYSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.96
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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Related Compounds

diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937129
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 135068520
diethyl 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937132
diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate
CID 14983443
diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937130
diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
CID 100975633
ethyl (4aR)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carboxylate
CID 101077995
ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 90837162

Frequently Asked Questions

What is the IUPAC name of diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate?
The IUPAC name of diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate (CID 134837485) is diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC=CC(=O)CC2C1.
What is the InChIKey of diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate?
The InChIKey is PKCQIQJSTZNOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-20-14(18)16(15(19)21-4-2)9-11-6-5-7-13(17)8-12(11)10-16/h5-7,12H,3-4,8-10H2,1-2H3.
What are the key properties of diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate?
diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate is sourced from PubChem (CID 134837485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).