ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate

C14H18O5 — CID 123363624

IUPACethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate
SMILESC=C1CC(CC(=O)OCC)(C(=O)OCC)C(=O)C1=C
InChIInChI=1S/C14H18O5/c1-5-18-11(15)8-14(13(17)19-6-2)7-9(3)10(4)12(14)16/h3-8H2,1-2H3
InChIKeyHWIBHXUNCGTFAA-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.57
Rot. Bonds5

About ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate

ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate (PubChem CID 123363624) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate
PubChem CID123363624
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nameethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate
SMILESC=C1CC(CC(=O)OCC)(C(=O)OCC)C(=O)C1=C
InChIInChI=1S/C14H18O5/c1-5-18-11(15)8-14(13(17)19-6-2)7-9(3)10(4)12(14)16/h3-8H2,1-2H3
InChIKeyHWIBHXUNCGTFAA-UHFFFAOYSA-N
XLogP1.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate (CID 123363624) is ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate is C=C1CC(CC(=O)OCC)(C(=O)OCC)C(=O)C1=C.
What is the InChIKey of ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate?
The InChIKey is HWIBHXUNCGTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-18-11(15)8-14(13(17)19-6-2)7-9(3)10(4)12(14)16/h3-8H2,1-2H3.
What are the key properties of ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate?
ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxy-2-oxoethyl)-3,4-dimethylidene-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 123363624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).