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

C12H16O5 — CID 71516995

IUPACtrans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C=O
InChIInChI=1S/C12H16O5/c1-4-8-5-12(10(14)16-2,11(15)17-3)6-9(8)7-13/h4,7-9H,1,5-6H2,2-3H3/t8-,9+/m1/s1
InChIKeyOSEYWOXDWYANGC-BDAKNGLRSA-N
MW240.25 g/mol
LogP0.73
Rot. Bonds4

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

trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (PubChem CID 71516995) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
PubChem CID71516995
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nametrans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C=O
InChIInChI=1S/C12H16O5/c1-4-8-5-12(10(14)16-2,11(15)17-3)6-9(8)7-13/h4,7-9H,1,5-6H2,2-3H3/t8-,9+/m1/s1
InChIKeyOSEYWOXDWYANGC-BDAKNGLRSA-N
XLogP0.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.73
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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Related Compounds

Diethyl 3-methylene-4-vinylcyclopentane-1,1-dicarboxylate
CID 11776993
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
Trimethyl 4-vinyl-1,1,3-cyclopentanetricarboxylate
CID 14120308
Diethyl 3-ethenyl-4-methylcyclopentane-1,1-dicarboxylate
CID 15039519
Dimethyl 3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 15664802
trans-diethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 23731206
Dimethyl 3-formyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 24809223
Dimethyl 2-(4-oxobutyl)-2-prop-2-enylpropanedioate
CID 44249096
Dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 50906548
dimethyl (4S)-3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 101487078

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (CID 71516995) is trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)C[C@H]1C=O.
What is the InChIKey of trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The InChIKey is OSEYWOXDWYANGC-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-8-5-12(10(14)16-2,11(15)17-3)6-9(8)7-13/h4,7-9H,1,5-6H2,2-3H3/t8-,9+/m1/s1.
What are the key properties of trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 71516995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).