trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate

C16H24O4 — CID 11011395

IUPACtrans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1/C(=C/C)CC(C(=O)OCC)(C(=O)OCC)[C@@H]1C
InChIInChI=1S/C16H24O4/c1-6-12-10-16(14(17)19-8-3,15(18)20-9-4)11(5)13(12)7-2/h6-7,11,13H,2,8-10H2,1,3-5H3/b12-6+/t11-,13-/m1/s1
InChIKeyGLMODLCOGSJGEW-URFGDBDFSA-N
MW280.36 g/mol
LogP2.89
Rot. Bonds5

About trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate

trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate (PubChem CID 11011395) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
PubChem CID11011395
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nametrans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@H]1/C(=C/C)CC(C(=O)OCC)(C(=O)OCC)[C@@H]1C
InChIInChI=1S/C16H24O4/c1-6-12-10-16(14(17)19-8-3,15(18)20-9-4)11(5)13(12)7-2/h6-7,11,13H,2,8-10H2,1,3-5H3/b12-6+/t11-,13-/m1/s1
InChIKeyGLMODLCOGSJGEW-URFGDBDFSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate (CID 11011395) is trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate is C=C[C@H]1/C(=C/C)CC(C(=O)OCC)(C(=O)OCC)[C@@H]1C.
What is the InChIKey of trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate?
The InChIKey is GLMODLCOGSJGEW-URFGDBDFSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-12-10-16(14(17)19-8-3,15(18)20-9-4)11(5)13(12)7-2/h6-7,11,13H,2,8-10H2,1,3-5H3/b12-6+/t11-,13-/m1/s1.
What are the key properties of trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate?
trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (2R,3R,4E)-3-ethenyl-4-ethylidene-2-methylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11011395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).