tert-butyl 3-oxohept-6-enoate

C11H18O3 — CID 10774338

IUPACtert-butyl 3-oxohept-6-enoate
SMILESC=CCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-5-6-7-9(12)8-10(13)14-11(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyVLGMZQAIQUOQSH-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.25
Rot. Bonds5

About tert-butyl 3-oxohept-6-enoate

tert-butyl 3-oxohept-6-enoate (PubChem CID 10774338) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl 3-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl 3-oxohept-6-enoate
PubChem CID10774338
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametert-butyl 3-oxohept-6-enoate
SMILESC=CCCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-5-6-7-9(12)8-10(13)14-11(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyVLGMZQAIQUOQSH-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxohept-6-enoate?
The IUPAC name of tert-butyl 3-oxohept-6-enoate (CID 10774338) is tert-butyl 3-oxohept-6-enoate.
What is the SMILES notation for tert-butyl 3-oxohept-6-enoate?
The canonical SMILES for tert-butyl 3-oxohept-6-enoate is C=CCCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-oxohept-6-enoate?
The InChIKey is VLGMZQAIQUOQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-7-9(12)8-10(13)14-11(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl 3-oxohept-6-enoate?
tert-butyl 3-oxohept-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxohept-6-enoate is sourced from PubChem (CID 10774338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).