diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate

C14H20O5 — CID 131861199

IUPACdiethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1=CC(=O)CCC1
InChIInChI=1S/C14H20O5/c1-4-18-12(16)14(3,13(17)19-5-2)10-7-6-8-11(15)9-10/h9H,4-8H2,1-3H3
InChIKeyODEZRARVPBRSLV-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds5

About diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate

diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate (PubChem CID 131861199) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate
PubChem CID131861199
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1=CC(=O)CCC1
InChIInChI=1S/C14H20O5/c1-4-18-12(16)14(3,13(17)19-5-2)10-7-6-8-11(15)9-10/h9H,4-8H2,1-3H3
InChIKeyODEZRARVPBRSLV-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
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-methyl-2-(3-oxocyclohexen-1-yl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate (CID 131861199) is diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate is CCOC(=O)C(C)(C(=O)OCC)C1=CC(=O)CCC1.
What is the InChIKey of diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate?
The InChIKey is ODEZRARVPBRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-18-12(16)14(3,13(17)19-5-2)10-7-6-8-11(15)9-10/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate?
diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate is sourced from PubChem (CID 131861199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).