dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate

C13H14O5 — CID 10705786

IUPACdimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)C=CC(=O)C(C(=O)OC)=C1
InChIInChI=1S/C13H14O5/c1-4-6-13(12(16)18-3)7-5-10(14)9(8-13)11(15)17-2/h4-5,7-8H,1,6H2,2-3H3
InChIKeyIMLLZYWUQMNLGM-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.96
Rot. Bonds4

About dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate

dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate (PubChem CID 10705786) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate
PubChem CID10705786
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namedimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)C=CC(=O)C(C(=O)OC)=C1
InChIInChI=1S/C13H14O5/c1-4-6-13(12(16)18-3)7-5-10(14)9(8-13)11(15)17-2/h4-5,7-8H,1,6H2,2-3H3
InChIKeyIMLLZYWUQMNLGM-UHFFFAOYSA-N
XLogP0.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate (CID 10705786) is dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate is C=CCC1(C(=O)OC)C=CC(=O)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate?
The InChIKey is IMLLZYWUQMNLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-4-6-13(12(16)18-3)7-5-10(14)9(8-13)11(15)17-2/h4-5,7-8H,1,6H2,2-3H3.
What are the key properties of dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate?
dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate is sourced from PubChem (CID 10705786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).