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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Related Compounds

Diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
CID 10945040
Diethyl 2-(2-cyclopentylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate
CID 11738430
diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
CID 162410849
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
CID 139639928
diethyl 2-[(E)-3-methylpent-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate
CID 11162325
Diethyl 2-(3-methylbut-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
CID 11231445
Diethyl 2-(2-cyclohexylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate
CID 11232569
Diethyl 2-(3-ethylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
CID 11289934
Diethyl 2-(4-methyl-3-propan-2-ylpent-2-enyl)-2-(oxiran-2-ylmethyl)propanedioate
CID 11290768
diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate
CID 11300206
Diethyl 2-(4-methylpent-3-enyl)-2-(oxiran-2-ylmethyl)propanedioate
CID 11323997
Dimethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
CID 14950039

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).