diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C17H24O5 — CID 10590919

IUPACdiethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCCC1=C2CC(C(=O)OCC)(C(=O)OCC)CC2CC1=O
InChIInChI=1S/C17H24O5/c1-4-7-12-13-10-17(15(19)21-5-2,16(20)22-6-3)9-11(13)8-14(12)18/h11H,4-10H2,1-3H3
InChIKeyNNGNYVRAIYKCNK-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.58
Rot. Bonds6

About diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 10590919) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID10590919
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namediethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCCC1=C2CC(C(=O)OCC)(C(=O)OCC)CC2CC1=O
InChIInChI=1S/C17H24O5/c1-4-7-12-13-10-17(15(19)21-5-2,16(20)22-6-3)9-11(13)8-14(12)18/h11H,4-10H2,1-3H3
InChIKeyNNGNYVRAIYKCNK-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.58
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 7-oxo-8-methyl-bicyclo[3.3.0]oct-1(8)-ene-3,3-dicarboxylate
CID 10423778
diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Diethyl 6-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 9999842
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
dimethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11075483
Tetraethyl 10-oxotetracyclo[7.6.0.01,12.03,7]pentadeca-2,7,11-triene-5,5,14,14-tetracarboxylate
CID 11113849
ditert-butyl (3aS)-6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11142280
dimethyl (1R,7S,10R)-5-methyl-6-oxotricyclo[5.2.1.04,10]dec-4-ene-2,2-dicarboxylate
CID 11185020
Dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11311298
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
dimethyl (3E)-3-(1-acetyloxyethylidene)-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 11381390

Frequently Asked Questions

What is the IUPAC name of diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 10590919) is diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCCC1=C2CC(C(=O)OCC)(C(=O)OCC)CC2CC1=O.
What is the InChIKey of diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is NNGNYVRAIYKCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-7-12-13-10-17(15(19)21-5-2,16(20)22-6-3)9-11(13)8-14(12)18/h11H,4-10H2,1-3H3.
What are the key properties of diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 10590919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).