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

C18H26O4 — CID 11012220

IUPACtert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate
SMILESC/C(=C\CCC1(C)C=CC(=O)C1)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4/c1-13(15(20)11-16(21)22-17(2,3)4)7-6-9-18(5)10-8-14(19)12-18/h7-8,10H,6,9,11-12H2,1-5H3/b13-7+
InChIKeyIPPJJEVRLILGIG-NTUHNPAUSA-N
MW306.40 g/mol
LogP3.55
Rot. Bonds6

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

tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate (PubChem CID 11012220) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate
PubChem CID11012220
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nametert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate
SMILESC/C(=C\CCC1(C)C=CC(=O)C1)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H26O4/c1-13(15(20)11-16(21)22-17(2,3)4)7-6-9-18(5)10-8-14(19)12-18/h7-8,10H,6,9,11-12H2,1-5H3/b13-7+
InChIKeyIPPJJEVRLILGIG-NTUHNPAUSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate?
The IUPAC name of tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate (CID 11012220) is tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate.
What is the SMILES notation for tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate?
The canonical SMILES for tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate is C/C(=C\CCC1(C)C=CC(=O)C1)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate?
The InChIKey is IPPJJEVRLILGIG-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H26O4/c1-13(15(20)11-16(21)22-17(2,3)4)7-6-9-18(5)10-8-14(19)12-18/h7-8,10H,6,9,11-12H2,1-5H3/b13-7+.
What are the key properties of tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate?
tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-methyl-7-(1-methyl-4-oxocyclopent-2-en-1-yl)-3-oxohept-4-enoate is sourced from PubChem (CID 11012220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).