diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate

C17H24O5 — CID 135016066

IUPACdiethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C/C1=CC(=O)CC(C)(C)C1)C(=O)OCC
InChIInChI=1S/C17H24O5/c1-5-21-15(19)14(16(20)22-6-2)8-7-12-9-13(18)11-17(3,4)10-12/h7-9,14H,5-6,10-11H2,1-4H3/b8-7+
InChIKeyANNIVTQQLXZFNJ-BQYQJAHWSA-N
MW308.37 g/mol
LogP2.60
Rot. Bonds6

About diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate

diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate (PubChem CID 135016066) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate
PubChem CID135016066
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namediethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C/C1=CC(=O)CC(C)(C)C1)C(=O)OCC
InChIInChI=1S/C17H24O5/c1-5-21-15(19)14(16(20)22-6-2)8-7-12-9-13(18)11-17(3,4)10-12/h7-9,14H,5-6,10-11H2,1-4H3/b8-7+
InChIKeyANNIVTQQLXZFNJ-BQYQJAHWSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate (CID 135016066) is diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate is CCOC(=O)C(/C=C/C1=CC(=O)CC(C)(C)C1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate?
The InChIKey is ANNIVTQQLXZFNJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H24O5/c1-5-21-15(19)14(16(20)22-6-2)8-7-12-9-13(18)11-17(3,4)10-12/h7-9,14H,5-6,10-11H2,1-4H3/b8-7+.
What are the key properties of diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate?
diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate has a molecular weight of 308.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-(5,5-dimethyl-3-oxocyclohexen-1-yl)ethenyl]propanedioate is sourced from PubChem (CID 135016066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).