trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate

C14H20O5 — CID 23731206

IUPACtrans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1C=O
InChIInChI=1S/C14H20O5/c1-4-10-7-14(8-11(10)9-15,12(16)18-5-2)13(17)19-6-3/h4,9-11H,1,5-8H2,2-3H3/t10-,11+/m1/s1
InChIKeyDZAFYAOOSZAEDS-MNOVXSKESA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds6

About trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate

trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (PubChem CID 23731206) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
PubChem CID23731206
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nametrans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1C=O
InChIInChI=1S/C14H20O5/c1-4-10-7-14(8-11(10)9-15,12(16)18-5-2)13(17)19-6-3/h4,9-11H,1,5-8H2,2-3H3/t10-,11+/m1/s1
InChIKeyDZAFYAOOSZAEDS-MNOVXSKESA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (CID 23731206) is trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1C=O.
What is the InChIKey of trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The InChIKey is DZAFYAOOSZAEDS-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20O5/c1-4-10-7-14(8-11(10)9-15,12(16)18-5-2)13(17)19-6-3/h4,9-11H,1,5-8H2,2-3H3/t10-,11+/m1/s1.
What are the key properties of trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 23731206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).