tert-butyl (E)-7-oxooct-2-enoate

C12H20O3 — CID 11842764

IUPACtert-butyl (E)-7-oxooct-2-enoate
SMILESCC(=O)CCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-10(13)8-6-5-7-9-11(14)15-12(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeyMWZSSAFBAQTBOC-VQHVLOKHSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl (E)-7-oxooct-2-enoate

tert-butyl (E)-7-oxooct-2-enoate (PubChem CID 11842764) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (E)-7-oxooct-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-7-oxooct-2-enoate
PubChem CID11842764
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl (E)-7-oxooct-2-enoate
SMILESCC(=O)CCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-10(13)8-6-5-7-9-11(14)15-12(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeyMWZSSAFBAQTBOC-VQHVLOKHSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-7-oxooct-2-enoate?
The IUPAC name of tert-butyl (E)-7-oxooct-2-enoate (CID 11842764) is tert-butyl (E)-7-oxooct-2-enoate.
What is the SMILES notation for tert-butyl (E)-7-oxooct-2-enoate?
The canonical SMILES for tert-butyl (E)-7-oxooct-2-enoate is CC(=O)CCC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-7-oxooct-2-enoate?
The InChIKey is MWZSSAFBAQTBOC-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(13)8-6-5-7-9-11(14)15-12(2,3)4/h7,9H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of tert-butyl (E)-7-oxooct-2-enoate?
tert-butyl (E)-7-oxooct-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-7-oxooct-2-enoate is sourced from PubChem (CID 11842764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).