tert-butyl (E)-3,5-dioxooct-6-enoate

C12H18O4 — CID 11770155

IUPACtert-butyl (E)-3,5-dioxooct-6-enoate
SMILESC/C=C/C(=O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O4/c1-5-6-9(13)7-10(14)8-11(15)16-12(2,3)4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyHSNBRUYPEUWQLH-AATRIKPKSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl (E)-3,5-dioxooct-6-enoate

tert-butyl (E)-3,5-dioxooct-6-enoate (PubChem CID 11770155) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl (E)-3,5-dioxooct-6-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3,5-dioxooct-6-enoate
PubChem CID11770155
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl (E)-3,5-dioxooct-6-enoate
SMILESC/C=C/C(=O)CC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H18O4/c1-5-6-9(13)7-10(14)8-11(15)16-12(2,3)4/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyHSNBRUYPEUWQLH-AATRIKPKSA-N
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.82
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

Maleylacetoacetate
CID 6453754
dimethyl (E)-4-ethyl-3-oxonon-4-enedioate
CID 56957256
Methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
CID 102389559
diethyl (E)-4-ethyl-3-oxonon-4-enedioate
CID 134860588
Tert-butyl 7-methyl-3,5-dioxooct-6-enoate
CID 14222372
tert-butyl (6E,8E)-3,5-dioxodeca-6,8-dienoate
CID 14222373
dimethyl 2-[(E)-4-methyl-5-oxooct-6-en-3-yl]propanedioate
CID 15706698
Ethyl 4-acetylhex-4-enoate
CID 85668355
(E)-ethyl 4-acetylhex-4-enoate
CID 86682534
(E)-3,5-dioxoundec-6-enoic acid
CID 88837244
ethyl (E)-4-ethyl-3-oxohex-4-enoate
CID 126497635
Tert-butyl 3,5-dioxohept-6-enoate
CID 134584884

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3,5-dioxooct-6-enoate?
The IUPAC name of tert-butyl (E)-3,5-dioxooct-6-enoate (CID 11770155) is tert-butyl (E)-3,5-dioxooct-6-enoate.
What is the SMILES notation for tert-butyl (E)-3,5-dioxooct-6-enoate?
The canonical SMILES for tert-butyl (E)-3,5-dioxooct-6-enoate is C/C=C/C(=O)CC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3,5-dioxooct-6-enoate?
The InChIKey is HSNBRUYPEUWQLH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-6-9(13)7-10(14)8-11(15)16-12(2,3)4/h5-6H,7-8H2,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-3,5-dioxooct-6-enoate?
tert-butyl (E)-3,5-dioxooct-6-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3,5-dioxooct-6-enoate is sourced from PubChem (CID 11770155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).