methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate

C15H24O3 — CID 134922680

IUPACmethyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(C(C)(C)C)=CC(=O)[C@@H]1C(C)(C)C
InChIInChI=1S/C15H24O3/c1-14(2,3)9-8-10(16)12(15(4,5)6)11(9)13(17)18-7/h8,11-12H,1-7H3/t11-,12-/m0/s1
InChIKeyUXKHRHCANRHGBI-RYUDHWBXSA-N
MW252.35 g/mol
LogP2.99
Rot. Bonds1

About methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate

methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 134922680) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID134922680
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1C(C(C)(C)C)=CC(=O)[C@@H]1C(C)(C)C
InChIInChI=1S/C15H24O3/c1-14(2,3)9-8-10(16)12(15(4,5)6)11(9)13(17)18-7/h8,11-12H,1-7H3/t11-,12-/m0/s1
InChIKeyUXKHRHCANRHGBI-RYUDHWBXSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2,3-Trimethyl-5-oxocyclopent-3-en-1-yl)acetate
CID 9542992
Ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 11332690
[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate
CID 57339248
Aspereusin E
CID 139590896
methyl 2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetate
CID 162907503
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
Methyl 2-(4-methyl-2-oxocyclohex-3-en-1-yl)propanoate
CID 13946048
Methyl 2,6,6-trimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 68133032
Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758
methyl (3aS,4R,7aS)-4-methyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11550220
methyl (3aR,7aS)-5,6-dimethyl-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11572081
3,4-Dimethyl-4-acetoxymethylcyclopentenone
CID 13699648

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate (CID 134922680) is methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)[C@H]1C(C(C)(C)C)=CC(=O)[C@@H]1C(C)(C)C.
What is the InChIKey of methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is UXKHRHCANRHGBI-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2,3)9-8-10(16)12(15(4,5)6)11(9)13(17)18-7/h8,11-12H,1-7H3/t11-,12-/m0/s1.
What are the key properties of methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate?
methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 134922680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).