dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C13H16O5 — CID 11311298

IUPACdimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(=O)CC2C1
InChIInChI=1S/C13H16O5/c1-7-9-6-13(11(15)17-2,12(16)18-3)5-8(9)4-10(7)14/h8H,4-6H2,1-3H3
InChIKeyMUFWUYJQESTXLN-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.02
Rot. Bonds2

About dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 11311298) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID11311298
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)C(=O)CC2C1
InChIInChI=1S/C13H16O5/c1-7-9-6-13(11(15)17-2,12(16)18-3)5-8(9)4-10(7)14/h8H,4-6H2,1-3H3
InChIKeyMUFWUYJQESTXLN-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.02
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 dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 11311298) is dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)C(=O)CC2C1.
What is the InChIKey of dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is MUFWUYJQESTXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-9-6-13(11(15)17-2,12(16)18-3)5-8(9)4-10(7)14/h8H,4-6H2,1-3H3.
What are the key properties of dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 11311298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).