dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate

C15H20O6 — CID 102208222

IUPACdimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C/C1=C(\C)OC(C)=O
InChIInChI=1S/C15H20O6/c1-6-11-7-15(13(17)19-4,14(18)20-5)8-12(11)9(2)21-10(3)16/h6,11H,1,7-8H2,2-5H3/b12-9-
InChIKeyAKOOYRHBBGCLAB-XFXZXTDPSA-N
MW296.32 g/mol
LogP1.75
Rot. Bonds4

About dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate

dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate (PubChem CID 102208222) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
PubChem CID102208222
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namedimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C/C1=C(\C)OC(C)=O
InChIInChI=1S/C15H20O6/c1-6-11-7-15(13(17)19-4,14(18)20-5)8-12(11)9(2)21-10(3)16/h6,11H,1,7-8H2,2-5H3/b12-9-
InChIKeyAKOOYRHBBGCLAB-XFXZXTDPSA-N
XLogP1.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate (CID 102208222) is dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)C/C1=C(\C)OC(C)=O.
What is the InChIKey of dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate?
The InChIKey is AKOOYRHBBGCLAB-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H20O6/c1-6-11-7-15(13(17)19-4,14(18)20-5)8-12(11)9(2)21-10(3)16/h6,11H,1,7-8H2,2-5H3/b12-9-.
What are the key properties of dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate?
dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3Z)-3-(1-acetyloxyethylidene)-4-ethenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 102208222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).