diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate

C19H30O5 — CID 11461883

IUPACdiethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC=C1CCCCCC1)(CC1CO1)C(=O)OCC
InChIInChI=1S/C19H30O5/c1-3-22-17(20)19(13-16-14-24-16,18(21)23-4-2)12-11-15-9-7-5-6-8-10-15/h11,16H,3-10,12-14H2,1-2H3
InChIKeyHJKIWUXQIWVUDR-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.56
Rot. Bonds8

About diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate

diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate (PubChem CID 11461883) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate
PubChem CID11461883
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namediethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC=C1CCCCCC1)(CC1CO1)C(=O)OCC
InChIInChI=1S/C19H30O5/c1-3-22-17(20)19(13-16-14-24-16,18(21)23-4-2)12-11-15-9-7-5-6-8-10-15/h11,16H,3-10,12-14H2,1-2H3
InChIKeyHJKIWUXQIWVUDR-UHFFFAOYSA-N
XLogP3.56
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate (CID 11461883) is diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate is CCOC(=O)C(CC=C1CCCCCC1)(CC1CO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate?
The InChIKey is HJKIWUXQIWVUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-22-17(20)19(13-16-14-24-16,18(21)23-4-2)12-11-15-9-7-5-6-8-10-15/h11,16H,3-10,12-14H2,1-2H3.
What are the key properties of diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate?
diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate has a molecular weight of 338.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate is sourced from PubChem (CID 11461883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).