ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate

C13H19ClO3 — CID 24973433

IUPACethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCC1=C(C)CC(Cl)(C(=O)OCC)C1=O
InChIInChI=1S/C13H19ClO3/c1-4-6-7-10-9(3)8-13(14,11(10)15)12(16)17-5-2/h4-8H2,1-3H3
InChIKeyYPOSLHNYLAMYCN-UHFFFAOYSA-N
MW258.74 g/mol
LogP3.01
Rot. Bonds5

About ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate

ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 24973433) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID24973433
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Nameethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCCCCC1=C(C)CC(Cl)(C(=O)OCC)C1=O
InChIInChI=1S/C13H19ClO3/c1-4-6-7-10-9(3)8-13(14,11(10)15)12(16)17-5-2/h4-8H2,1-3H3
InChIKeyYPOSLHNYLAMYCN-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl (3R)-3-hydrazinyl-2,5-dioxopyrrolidine-3-carboxylate
CID 102519853
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate
CID 121224625
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
dioctyl (3aS,7aS)-1,5-dimethyl-4,8-dioxo-2,3,6,7-tetrahydro-s-indacene-3a,7a-dicarboxylate
CID 101443071
(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 118646424
diethyl (3aR)-5-oxo-6-propyl-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101037662
ethyl (2S)-2-chloro-7-methoxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101498334
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate (CID 24973433) is ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate is CCCCC1=C(C)CC(Cl)(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is YPOSLHNYLAMYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-4-6-7-10-9(3)8-13(14,11(10)15)12(16)17-5-2/h4-8H2,1-3H3.
What are the key properties of ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate?
ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 258.74 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 24973433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).