dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate

C16H20O8 — CID 177482951

IUPACdimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate
SMILESCOC(=O)C1C/C=C/COC(=O)C(C(=O)OC)C/C=C/COC1=O
InChIInChI=1S/C16H20O8/c1-21-13(17)11-7-3-5-10-24-16(20)12(14(18)22-2)8-4-6-9-23-15(11)19/h3-6,11-12H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyXGUTVKBWZGQNJU-GGWOSOGESA-N
MW340.33 g/mol
LogP0.56
Rot. Bonds2

About dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate

dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate (PubChem CID 177482951) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate
PubChem CID177482951
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namedimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate
SMILESCOC(=O)C1C/C=C/COC(=O)C(C(=O)OC)C/C=C/COC1=O
InChIInChI=1S/C16H20O8/c1-21-13(17)11-7-3-5-10-24-16(20)12(14(18)22-2)8-4-6-9-23-15(11)19/h3-6,11-12H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyXGUTVKBWZGQNJU-GGWOSOGESA-N
XLogP0.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate?
The IUPAC name of dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate (CID 177482951) is dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate.
What is the SMILES notation for dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate?
The canonical SMILES for dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate is COC(=O)C1C/C=C/COC(=O)C(C(=O)OC)C/C=C/COC1=O.
What is the InChIKey of dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate?
The InChIKey is XGUTVKBWZGQNJU-GGWOSOGESA-N. The full InChI is InChI=1S/C16H20O8/c1-21-13(17)11-7-3-5-10-24-16(20)12(14(18)22-2)8-4-6-9-23-15(11)19/h3-6,11-12H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate?
dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate has a molecular weight of 340.33 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5E,12E)-2,9-dioxo-1,8-dioxacyclotetradeca-5,12-diene-3,10-dicarboxylate is sourced from PubChem (CID 177482951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).