diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C21H24O5 — CID 100937129

IUPACdiethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(C)cc3)C(=O)CC2C1
InChIInChI=1S/C21H24O5/c1-4-25-19(23)21(20(24)26-5-2)11-15-10-17(22)18(16(15)12-21)14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3
InChIKeyAWTVCDGARIEFHF-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.24
Rot. Bonds5

About diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 100937129) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID100937129
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namediethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(C)cc3)C(=O)CC2C1
InChIInChI=1S/C21H24O5/c1-4-25-19(23)21(20(24)26-5-2)11-15-10-17(22)18(16(15)12-21)14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3
InChIKeyAWTVCDGARIEFHF-UHFFFAOYSA-N
XLogP3.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.24
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 6-(4-bromophenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937132
diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937130
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 (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
CID 100975633
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 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate
CID 134837485
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
diethyl 2-(4-methylphenyl)sulfonyl-1,3-dioxo-4,4a,5,7-tetrahydropyrrolo[1,2-c]pyrimidine-6,6-dicarboxylate
CID 44604160
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559

Frequently Asked Questions

What is the IUPAC name of diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 100937129) is diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(c3ccc(C)cc3)C(=O)CC2C1.
What is the InChIKey of diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is AWTVCDGARIEFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-4-25-19(23)21(20(24)26-5-2)11-15-10-17(22)18(16(15)12-21)14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3.
What are the key properties of diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 356.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-(4-methylphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 100937129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).