tert-butyl but-3-enoate

C8H14O2 — CID 639778

IUPACtert-butyl but-3-enoate
SMILESC=CCC(=O)OC(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6-7(9)10-8(2,3)4/h5H,1,6H2,2-4H3
InChIKeyNGASWKRTXGWPNN-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl but-3-enoate

tert-butyl but-3-enoate (PubChem CID 639778) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is tert-butyl but-3-enoate.

Molecular Properties

Compound Nametert-butyl but-3-enoate
PubChem CID639778
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nametert-butyl but-3-enoate
SMILESC=CCC(=O)OC(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6-7(9)10-8(2,3)4/h5H,1,6H2,2-4H3
InChIKeyNGASWKRTXGWPNN-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl but-3-enoate?
The IUPAC name of tert-butyl but-3-enoate (CID 639778) is tert-butyl but-3-enoate.
What is the SMILES notation for tert-butyl but-3-enoate?
The canonical SMILES for tert-butyl but-3-enoate is C=CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl but-3-enoate?
The InChIKey is NGASWKRTXGWPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-6-7(9)10-8(2,3)4/h5H,1,6H2,2-4H3.
What are the key properties of tert-butyl but-3-enoate?
tert-butyl but-3-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl but-3-enoate is sourced from PubChem (CID 639778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).