tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate

C17H24O4 — CID 11109096

IUPACtert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate
SMILESCC1(CC/C=C/C(=O)CC(=O)OC(C)(C)C)C=CC(=O)C1
InChIInChI=1S/C17H24O4/c1-16(2,3)21-15(20)11-13(18)7-5-6-9-17(4)10-8-14(19)12-17/h5,7-8,10H,6,9,11-12H2,1-4H3/b7-5+
InChIKeyLFWVSEUFMNYYRS-FNORWQNLSA-N
MW292.38 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate

tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate (PubChem CID 11109096) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate
PubChem CID11109096
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nametert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate
SMILESCC1(CC/C=C/C(=O)CC(=O)OC(C)(C)C)C=CC(=O)C1
InChIInChI=1S/C17H24O4/c1-16(2,3)21-15(20)11-13(18)7-5-6-9-17(4)10-8-14(19)12-17/h5,7-8,10H,6,9,11-12H2,1-4H3/b7-5+
InChIKeyLFWVSEUFMNYYRS-FNORWQNLSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-7-oxo-1-azaspiro[4.4]non-8-ene-1-carboxylate
CID 10561852
tert-butyl 2,2-dimethyl-5-oxopyrrole-1-carboxylate
CID 121217927
tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
CID 122163856
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate
CID 125485787
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 2-(5-oxo-1,6-dihydropyridazin-2-yl)acetate
CID 91620371
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
tert-butyl 3-oxo-3-(3-oxo-6-bicyclo[3.1.0]hexanyl)propanoate
CID 129072305
tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 171784366
tert-butyl (E)-9-methyl-8-oxodec-6-enoate
CID 157137993
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate?
The IUPAC name of tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate (CID 11109096) is tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate.
What is the SMILES notation for tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate?
The canonical SMILES for tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate is CC1(CC/C=C/C(=O)CC(=O)OC(C)(C)C)C=CC(=O)C1.
What is the InChIKey of tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate?
The InChIKey is LFWVSEUFMNYYRS-FNORWQNLSA-N. The full InChI is InChI=1S/C17H24O4/c1-16(2,3)21-15(20)11-13(18)7-5-6-9-17(4)10-8-14(19)12-17/h5,7-8,10H,6,9,11-12H2,1-4H3/b7-5+.
What are the key properties of tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate?
tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate has a molecular weight of 292.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate is sourced from PubChem (CID 11109096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).