dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate

C17H24O8 — CID 15466754

IUPACdimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCOC1=CC(C(C)OC(=O)COC)C(C(=O)OC)=C(C(=O)OC)C1
InChIInChI=1S/C17H24O8/c1-6-24-11-7-12(10(2)25-14(18)9-21-3)15(17(20)23-5)13(8-11)16(19)22-4/h7,10,12H,6,8-9H2,1-5H3
InChIKeyOPRXXGAMIGYOHD-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.15
Rot. Bonds8

About dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate

dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 15466754) has the molecular formula C17H24O8 and a molecular weight of 356.37 g/mol. Its IUPAC name is dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID15466754
Molecular FormulaC17H24O8
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Namedimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCOC1=CC(C(C)OC(=O)COC)C(C(=O)OC)=C(C(=O)OC)C1
InChIInChI=1S/C17H24O8/c1-6-24-11-7-12(10(2)25-14(18)9-21-3)15(17(20)23-5)13(8-11)16(19)22-4/h7,10,12H,6,8-9H2,1-5H3
InChIKeyOPRXXGAMIGYOHD-UHFFFAOYSA-N
XLogP1.15
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate (CID 15466754) is dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate is CCOC1=CC(C(C)OC(=O)COC)C(C(=O)OC)=C(C(=O)OC)C1.
What is the InChIKey of dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is OPRXXGAMIGYOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O8/c1-6-24-11-7-12(10(2)25-14(18)9-21-3)15(17(20)23-5)13(8-11)16(19)22-4/h7,10,12H,6,8-9H2,1-5H3.
What are the key properties of dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate?
dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 356.37 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-ethoxy-3-[1-(2-methoxyacetyl)oxyethyl]cyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 15466754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).