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

C14H20O5 — CID 154715867

IUPACdiethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC1C=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-NFJWQWPMSA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds6

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

diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (PubChem CID 154715867) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
PubChem CID154715867
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namediethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC1C=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-NFJWQWPMSA-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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Related Compounds

ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate
CID 177396679
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825
diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 100987141
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58192155
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate (CID 154715867) is diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC1C=O.
What is the InChIKey of diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
The InChIKey is DZAFYAOOSZAEDS-NFJWQWPMSA-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 diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate?
diethyl (3S)-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 diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 154715867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).