tert-butyl 7-methyl-3,5-dioxooct-6-enoate

C13H20O4 — CID 14222372

IUPACtert-butyl 7-methyl-3,5-dioxooct-6-enoate
SMILESCC(C)=CC(=O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H20O4/c1-9(2)6-10(14)7-11(15)8-12(16)17-13(3,4)5/h6H,7-8H2,1-5H3
InChIKeyIJUMNPISCOBBGP-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl 7-methyl-3,5-dioxooct-6-enoate

tert-butyl 7-methyl-3,5-dioxooct-6-enoate (PubChem CID 14222372) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 7-methyl-3,5-dioxooct-6-enoate.

Molecular Properties

Compound Nametert-butyl 7-methyl-3,5-dioxooct-6-enoate
PubChem CID14222372
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nametert-butyl 7-methyl-3,5-dioxooct-6-enoate
SMILESCC(C)=CC(=O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H20O4/c1-9(2)6-10(14)7-11(15)8-12(16)17-13(3,4)5/h6H,7-8H2,1-5H3
InChIKeyIJUMNPISCOBBGP-UHFFFAOYSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.21
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 (6E)-3,5-dioxo-6-octenoate
CID 11770155
dimethyl (E)-4-ethyl-3-oxonon-4-enedioate
CID 56957256
diethyl (E)-4-ethyl-3-oxonon-4-enedioate
CID 134860588
tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate
CID 14222373
Ethyl 4-acetylhex-4-enoate
CID 85668355
(E)-ethyl 4-acetylhex-4-enoate
CID 86682534
ethyl (E)-4-ethyl-3-oxohex-4-enoate
CID 126497635
Tert-butyl 3,5-dioxohept-6-enoate
CID 134584884
acetyl (E)-2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carbonyl)but-2-enoate
CID 141034933
Dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate
CID 12720642
Ethyl 7-methyl-5-oxooct-6-enoate
CID 13930337
Methyl 4-acetyl-7-methyl-3-oxooct-6-enoate
CID 14689088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-3,5-dioxooct-6-enoate?
The IUPAC name of tert-butyl 7-methyl-3,5-dioxooct-6-enoate (CID 14222372) is tert-butyl 7-methyl-3,5-dioxooct-6-enoate.
What is the SMILES notation for tert-butyl 7-methyl-3,5-dioxooct-6-enoate?
The canonical SMILES for tert-butyl 7-methyl-3,5-dioxooct-6-enoate is CC(C)=CC(=O)CC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-methyl-3,5-dioxooct-6-enoate?
The InChIKey is IJUMNPISCOBBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)6-10(14)7-11(15)8-12(16)17-13(3,4)5/h6H,7-8H2,1-5H3.
What are the key properties of tert-butyl 7-methyl-3,5-dioxooct-6-enoate?
tert-butyl 7-methyl-3,5-dioxooct-6-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-3,5-dioxooct-6-enoate is sourced from PubChem (CID 14222372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).