(1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate

C13H18O4 — CID 59609109

IUPAC(1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1(CC)C(=O)C(=O)CC1(C)C
InChIInChI=1S/C13H18O4/c1-5-10(15)17-8-13(6-2)11(16)9(14)7-12(13,3)4/h5H,1,6-8H2,2-4H3
InChIKeyRZOXPRZSVHYUOA-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.68
Rot. Bonds4

About (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate

(1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate (PubChem CID 59609109) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate.

Molecular Properties

Compound Name(1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate
PubChem CID59609109
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate
SMILESC=CC(=O)OCC1(CC)C(=O)C(=O)CC1(C)C
InChIInChI=1S/C13H18O4/c1-5-10(15)17-8-13(6-2)11(16)9(14)7-12(13,3)4/h5H,1,6-8H2,2-4H3
InChIKeyRZOXPRZSVHYUOA-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl prop-2-enoate
CID 11252619
(1-methyl-3-oxocyclobutyl) prop-2-enoate
CID 154597536
(4-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methyl prop-2-enoate
CID 71325039
2-(2-ethylaziridin-1-yl)ethyl prop-2-enoate
CID 21325303
dimethyl 5-methyl-7-(prop-2-enoyloxymethyl)adamantane-1,3-dicarboxylate
CID 141091731
(1-pentylcyclobutyl)methyl prop-2-enoate
CID 141276106
(3-butyloxetan-3-yl)methyl prop-2-enoate
CID 23067252
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate?
The IUPAC name of (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate (CID 59609109) is (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate.
What is the SMILES notation for (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate?
The canonical SMILES for (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate is C=CC(=O)OCC1(CC)C(=O)C(=O)CC1(C)C.
What is the InChIKey of (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate?
The InChIKey is RZOXPRZSVHYUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-10(15)17-8-13(6-2)11(16)9(14)7-12(13,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate?
(1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,2-dimethyl-4,5-dioxocyclopentyl)methyl prop-2-enoate is sourced from PubChem (CID 59609109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).