tert-butyl (E)-2-propan-2-ylbut-2-enoate

C11H20O2 — CID 12678753

IUPACtert-butyl (E)-2-propan-2-ylbut-2-enoate
SMILESC/C=C(/C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C11H20O2/c1-7-9(8(2)3)10(12)13-11(4,5)6/h7-8H,1-6H3/b9-7+
InChIKeyJHQMQUARUZWYMA-VQHVLOKHSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl (E)-2-propan-2-ylbut-2-enoate

tert-butyl (E)-2-propan-2-ylbut-2-enoate (PubChem CID 12678753) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is tert-butyl (E)-2-propan-2-ylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-propan-2-ylbut-2-enoate
PubChem CID12678753
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametert-butyl (E)-2-propan-2-ylbut-2-enoate
SMILESC/C=C(/C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C11H20O2/c1-7-9(8(2)3)10(12)13-11(4,5)6/h7-8H,1-6H3/b9-7+
InChIKeyJHQMQUARUZWYMA-VQHVLOKHSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-propan-2-ylbut-2-enoate?
The IUPAC name of tert-butyl (E)-2-propan-2-ylbut-2-enoate (CID 12678753) is tert-butyl (E)-2-propan-2-ylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-propan-2-ylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-2-propan-2-ylbut-2-enoate is C/C=C(/C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (E)-2-propan-2-ylbut-2-enoate?
The InChIKey is JHQMQUARUZWYMA-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H20O2/c1-7-9(8(2)3)10(12)13-11(4,5)6/h7-8H,1-6H3/b9-7+.
What are the key properties of tert-butyl (E)-2-propan-2-ylbut-2-enoate?
tert-butyl (E)-2-propan-2-ylbut-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-propan-2-ylbut-2-enoate is sourced from PubChem (CID 12678753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).