diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate

C18H28O5 — CID 579772

IUPACdiethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C2CCC(C2)C1(C)C)C(=O)OCC
InChIInChI=1S/C18H28O5/c1-5-22-16(20)13(17(21)23-6-2)10-14(19)15-11-7-8-12(9-11)18(15,3)4/h11-13,15H,5-10H2,1-4H3
InChIKeyUUZWBRILLIBQSM-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.76
Rot. Bonds7

About diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate

diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate (PubChem CID 579772) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate
PubChem CID579772
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namediethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)C1C2CCC(C2)C1(C)C)C(=O)OCC
InChIInChI=1S/C18H28O5/c1-5-22-16(20)13(17(21)23-6-2)10-14(19)15-11-7-8-12(9-11)18(15,3)4/h11-13,15H,5-10H2,1-4H3
InChIKeyUUZWBRILLIBQSM-UHFFFAOYSA-N
XLogP2.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.76
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-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate (CID 579772) is diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)C1C2CCC(C2)C1(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate?
The InChIKey is UUZWBRILLIBQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-5-22-16(20)13(17(21)23-6-2)10-14(19)15-11-7-8-12(9-11)18(15,3)4/h11-13,15H,5-10H2,1-4H3.
What are the key properties of diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate?
diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate has a molecular weight of 324.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 579772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).