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

C12H14O6 — CID 4121379

IUPACdimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate
SMILESCOC(=O)C12CC(=O)CC1(C(=O)OC)CC(=O)C2
InChIInChI=1S/C12H14O6/c1-17-9(15)11-3-7(13)5-12(11,10(16)18-2)6-8(14)4-11/h3-6H2,1-2H3
InChIKeyWIDZSAJDYUQHJO-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.03
Rot. Bonds2

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

dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate (PubChem CID 4121379) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate
PubChem CID4121379
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate
SMILESCOC(=O)C12CC(=O)CC1(C(=O)OC)CC(=O)C2
InChIInChI=1S/C12H14O6/c1-17-9(15)11-3-7(13)5-12(11,10(16)18-2)6-8(14)4-11/h3-6H2,1-2H3
InChIKeyWIDZSAJDYUQHJO-UHFFFAOYSA-N
XLogP0.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate?
The IUPAC name of dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate (CID 4121379) is dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate is COC(=O)C12CC(=O)CC1(C(=O)OC)CC(=O)C2.
What is the InChIKey of dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate?
The InChIKey is WIDZSAJDYUQHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-17-9(15)11-3-7(13)5-12(11,10(16)18-2)6-8(14)4-11/h3-6H2,1-2H3.
What are the key properties of dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate?
dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dioxo-1,3,4,6-tetrahydropentalene-3a,6a-dicarboxylate is sourced from PubChem (CID 4121379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).