dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate

C12H16O6 — CID 121002852

IUPACdimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC=C1COC(C)=O
InChIInChI=1S/C12H16O6/c1-8(13)18-7-9-5-4-6-12(9,10(14)16-2)11(15)17-3/h5H,4,6-7H2,1-3H3
InChIKeyQUDQDASPOOHULX-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.60
Rot. Bonds4

About dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate

dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 121002852) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate
PubChem CID121002852
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC=C1COC(C)=O
InChIInChI=1S/C12H16O6/c1-8(13)18-7-9-5-4-6-12(9,10(14)16-2)11(15)17-3/h5H,4,6-7H2,1-3H3
InChIKeyQUDQDASPOOHULX-UHFFFAOYSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate (CID 121002852) is dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC=C1COC(C)=O.
What is the InChIKey of dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is QUDQDASPOOHULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-8(13)18-7-9-5-4-6-12(9,10(14)16-2)11(15)17-3/h5H,4,6-7H2,1-3H3.
What are the key properties of dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate?
dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(acetyloxymethyl)cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 121002852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).