dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate

C13H16O5 — CID 141443039

IUPACdimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate
SMILESCCOC=C1CC(C(=O)OC)=CC=C1C(=O)OC
InChIInChI=1S/C13H16O5/c1-4-18-8-10-7-9(12(14)16-2)5-6-11(10)13(15)17-3/h5-6,8H,4,7H2,1-3H3
InChIKeyPFSSTHYTCLDGHI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.51
Rot. Bonds4

About dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate

dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate (PubChem CID 141443039) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate
PubChem CID141443039
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namedimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate
SMILESCCOC=C1CC(C(=O)OC)=CC=C1C(=O)OC
InChIInChI=1S/C13H16O5/c1-4-18-8-10-7-9(12(14)16-2)5-6-11(10)13(15)17-3/h5-6,8H,4,7H2,1-3H3
InChIKeyPFSSTHYTCLDGHI-UHFFFAOYSA-N
XLogP1.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate?
The IUPAC name of dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate (CID 141443039) is dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate is CCOC=C1CC(C(=O)OC)=CC=C1C(=O)OC.
What is the InChIKey of dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate?
The InChIKey is PFSSTHYTCLDGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-18-8-10-7-9(12(14)16-2)5-6-11(10)13(15)17-3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate?
dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(ethoxymethylidene)cyclohexa-1,3-diene-1,4-dicarboxylate is sourced from PubChem (CID 141443039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).