tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate

C15H22O3 — CID 11807081

IUPACtert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESC=C1C(=O)C(C)=C(C(C)C)C1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22O3/c1-8(2)11-9(3)13(16)10(4)12(11)14(17)18-15(5,6)7/h8,12H,4H2,1-3,5-7H3
InChIKeyZQMVIOXJSQUQDG-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate

tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate (PubChem CID 11807081) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate
PubChem CID11807081
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nametert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate
SMILESC=C1C(=O)C(C)=C(C(C)C)C1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22O3/c1-8(2)11-9(3)13(16)10(4)12(11)14(17)18-15(5,6)7/h8,12H,4H2,1-3,5-7H3
InChIKeyZQMVIOXJSQUQDG-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
Desepoxy-4,5-didehydromethylenomycin A
CID 102509096
(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
CID 163111395
(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid
CID 163113844
2-Cyclohexen-1-one, 5-[1-(acetyloxy)-1-methylethyl]-2-methyl-, (R)-
CID 24209837
Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
CID 134861927
ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate
CID 134924618
2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate
CID 2728764
[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] acetate
CID 11579980
2,3-Dimethyl-5-methylene-4-oxo-2-cyclopentene-1-carboxylic acid
CID 11137491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate (CID 11807081) is tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate is C=C1C(=O)C(C)=C(C(C)C)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
The InChIKey is ZQMVIOXJSQUQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)11-9(3)13(16)10(4)12(11)14(17)18-15(5,6)7/h8,12H,4H2,1-3,5-7H3.
What are the key properties of tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate?
tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 11807081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).