tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate

C11H16O3 — CID 24773142

IUPACtert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H16O3/c1-7-5-6-8(9(7)12)10(13)14-11(2,3)4/h5,8H,6H2,1-4H3
InChIKeySKHOEKMFLHNHTP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate

tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 24773142) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID24773142
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nametert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H16O3/c1-7-5-6-8(9(7)12)10(13)14-11(2,3)4/h5,8H,6H2,1-4H3
InChIKeySKHOEKMFLHNHTP-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
methyl (Z)-7-[(1S,5E)-5-[(Z)-oct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990565
methyl (Z)-7-[(1S,5E)-4-oxo-5-propylidenecyclopent-2-en-1-yl]hept-5-enoate
CID 117990567
(+)-8-Acetoxycarvone
CID 157009950
tert-butyl (1R)-4-methyl-2-oxo-1-(trifluoromethyl)cyclopent-3-ene-1-carboxylate
CID 135070671
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
Methyl 4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 59856273
Ethyl 2-cyclopent-3-en-1-yl-3-oxobutanoate
CID 357674
6-Ethyl-3-propionyl-2H-pyran-2,4(3H)-dione
CID 545133
6-Methyl-3-propionyl-2H-pyran-2,4(3H)-dione
CID 592637
4,8-Decadienoic acid, 5,9-dimethyl-2-(propionyl)-, methyl ester, (E)-
CID 5365053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate (CID 24773142) is tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate is CC1=CCC(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is SKHOEKMFLHNHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-6-8(9(7)12)10(13)14-11(2,3)4/h5,8H,6H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate?
tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 24773142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).