dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate

C14H18O6 — CID 10516992

IUPACdimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate
SMILESC=CC1=C(COC(C)=O)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C14H18O6/c1-5-10-6-14(12(16)18-3,13(17)19-4)7-11(10)8-20-9(2)15/h5H,1,6-8H2,2-4H3
InChIKeyPNGJDEGATLTHOJ-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.16
Rot. Bonds5

About dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10516992) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID10516992
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate
SMILESC=CC1=C(COC(C)=O)CC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C14H18O6/c1-5-10-6-14(12(16)18-3,13(17)19-4)7-11(10)8-20-9(2)15/h5H,1,6-8H2,2-4H3
InChIKeyPNGJDEGATLTHOJ-UHFFFAOYSA-N
XLogP1.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.16
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate (CID 10516992) is dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate is C=CC1=C(COC(C)=O)CC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is PNGJDEGATLTHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-10-6-14(12(16)18-3,13(17)19-4)7-11(10)8-20-9(2)15/h5H,1,6-8H2,2-4H3.
What are the key properties of dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(acetyloxymethyl)-4-ethenylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10516992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).