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

C15H20O5 — CID 46845927

IUPACdiethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C)C2C(=O)CCC21
InChIInChI=1S/C15H20O5/c1-4-19-13(17)15(14(18)20-5-2)8-9(3)12-10(15)6-7-11(12)16/h8,10,12H,4-7H2,1-3H3
InChIKeyBSKAMYQKFAQSSW-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds4

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

diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate (PubChem CID 46845927) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate
PubChem CID46845927
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C)C2C(=O)CCC21
InChIInChI=1S/C15H20O5/c1-4-19-13(17)15(14(18)20-5-2)8-9(3)12-10(15)6-7-11(12)16/h8,10,12H,4-7H2,1-3H3
InChIKeyBSKAMYQKFAQSSW-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-oxo-3,3a,4,5-tetrahydropentalene-2,2(1H)-dicarboxylate
CID 11118994
(1R,2R,2'E)-2-(5'-ethoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid methyl ester
CID 171118572
(1R,2R,2'E)-2-(5'-methoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid ethyl ester
CID 171118573
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005
methyl 2-(2-methoxy-2-oxoethyl)-5-oxo-1-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 15659838
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
Dimethyl 4-oxobicyclo[4.2.2]deca-7,9-diene-1,5-dicarboxylate
CID 10956408
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
dimethyl (3R,3aR)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11379748
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536
dimethyl (3R,3aS)-3-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 11736851
methyl (3aR,6aS)-3-oxo-1,2,6,6a-tetrahydropentalene-3a-carboxylate
CID 12140620

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate (CID 46845927) is diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=C(C)C2C(=O)CCC21.
What is the InChIKey of diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate?
The InChIKey is BSKAMYQKFAQSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-19-13(17)15(14(18)20-5-2)8-9(3)12-10(15)6-7-11(12)16/h8,10,12H,4-7H2,1-3H3.
What are the key properties of diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate?
diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-4-oxo-3a,5,6,6a-tetrahydropentalene-1,1-dicarboxylate is sourced from PubChem (CID 46845927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).