diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate

C15H20O4 — CID 15429956

IUPACdiethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C2CC3CC2CC13
InChIInChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)12-10-6-8-5-9(10)7-11(8)12/h8-11H,3-7H2,1-2H3
InChIKeyGBWJHEJSMFVBBP-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds4

About diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate

diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate (PubChem CID 15429956) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate
PubChem CID15429956
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1C2CC3CC2CC13
InChIInChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)12-10-6-8-5-9(10)7-11(8)12/h8-11H,3-7H2,1-2H3
InChIKeyGBWJHEJSMFVBBP-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate?
The IUPAC name of diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate (CID 15429956) is diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate.
What is the SMILES notation for diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate?
The canonical SMILES for diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C1C2CC3CC2CC13.
What is the InChIKey of diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate?
The InChIKey is GBWJHEJSMFVBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)12-10-6-8-5-9(10)7-11(8)12/h8-11H,3-7H2,1-2H3.
What are the key properties of diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate?
diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-tricyclo[3.3.0.03,7]octanylidene)propanedioate is sourced from PubChem (CID 15429956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).