trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate

C13H18O5 — CID 135066745

IUPACtrans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OCC)C[C@H]1C=O
InChIInChI=1S/C13H18O5/c1-4-9-6-13(11(15)17-3,7-10(9)8-14)12(16)18-5-2/h4,8-10H,1,5-7H2,2-3H3/t9-,10+,13?/m1/s1
InChIKeyUFAIROXRZVMJSR-GDVCOKDOSA-N
MW254.28 g/mol
LogP1.12
Rot. Bonds5

About trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate

trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (PubChem CID 135066745) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
PubChem CID135066745
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nametrans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OCC)C[C@H]1C=O
InChIInChI=1S/C13H18O5/c1-4-9-6-13(11(15)17-3,7-10(9)8-14)12(16)18-5-2/h4,8-10H,1,5-7H2,2-3H3/t9-,10+,13?/m1/s1
InChIKeyUFAIROXRZVMJSR-GDVCOKDOSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.12
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
diethyl (3aS,4Z,8Z,9aR)-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 13808143
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 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 50906548
trans-dimethyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 71516995

Frequently Asked Questions

What is the IUPAC name of trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (CID 135066745) is trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OCC)C[C@H]1C=O.
What is the InChIKey of trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The InChIKey is UFAIROXRZVMJSR-GDVCOKDOSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-9-6-13(11(15)17-3,7-10(9)8-14)12(16)18-5-2/h4,8-10H,1,5-7H2,2-3H3/t9-,10+,13?/m1/s1.
What are the key properties of trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-1-O'-ethyl 1-O-methyl (3S,4R)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135066745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).