tert-butyl buta-2,3-dienoate

C8H12O2 — CID 11309556

IUPACtert-butyl buta-2,3-dienoate
SMILESC=C=CC(=O)OC(C)(C)C
InChIInChI=1S/C8H12O2/c1-5-6-7(9)10-8(2,3)4/h6H,1H2,2-4H3
InChIKeyKJSSXAAJPJLEOA-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.67
Rot. Bonds1

About tert-butyl buta-2,3-dienoate

tert-butyl buta-2,3-dienoate (PubChem CID 11309556) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is tert-butyl buta-2,3-dienoate.

Molecular Properties

Compound Nametert-butyl buta-2,3-dienoate
PubChem CID11309556
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nametert-butyl buta-2,3-dienoate
SMILESC=C=CC(=O)OC(C)(C)C
InChIInChI=1S/C8H12O2/c1-5-6-7(9)10-8(2,3)4/h6H,1H2,2-4H3
InChIKeyKJSSXAAJPJLEOA-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.67
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 buta-2,3-dienoate?
The IUPAC name of tert-butyl buta-2,3-dienoate (CID 11309556) is tert-butyl buta-2,3-dienoate.
What is the SMILES notation for tert-butyl buta-2,3-dienoate?
The canonical SMILES for tert-butyl buta-2,3-dienoate is C=C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl buta-2,3-dienoate?
The InChIKey is KJSSXAAJPJLEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5-6-7(9)10-8(2,3)4/h6H,1H2,2-4H3.
What are the key properties of tert-butyl buta-2,3-dienoate?
tert-butyl buta-2,3-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl buta-2,3-dienoate is sourced from PubChem (CID 11309556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).