dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate

C14H18O6 — CID 10731578

IUPACdimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C/C(=C/COC(C)=O)C1
InChIInChI=1S/C14H18O6/c1-10(15)20-8-6-11-5-4-7-14(9-11,12(16)18-2)13(17)19-3/h4-6H,7-9H2,1-3H3/b11-6-
InChIKeyCFXBPWHVBUUHLU-WDZFZDKYSA-N
MW282.29 g/mol
LogP1.16
Rot. Bonds4

About dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate

dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate (PubChem CID 10731578) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate
PubChem CID10731578
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C/C(=C/COC(C)=O)C1
InChIInChI=1S/C14H18O6/c1-10(15)20-8-6-11-5-4-7-14(9-11,12(16)18-2)13(17)19-3/h4-6H,7-9H2,1-3H3/b11-6-
InChIKeyCFXBPWHVBUUHLU-WDZFZDKYSA-N
XLogP1.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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 (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate (CID 10731578) is dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC=C/C(=C/COC(C)=O)C1.
What is the InChIKey of dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is CFXBPWHVBUUHLU-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H18O6/c1-10(15)20-8-6-11-5-4-7-14(9-11,12(16)18-2)13(17)19-3/h4-6H,7-9H2,1-3H3/b11-6-.
What are the key properties of dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate?
dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5E)-5-(2-acetyloxyethylidene)cyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10731578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).