tert-butyl prop-2-enoate

C14H24O4 — CID 158231977

IUPACtert-butyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C
InChIInChI=1S/2C7H12O2/c2*1-5-6(8)9-7(2,3)4/h2*5H,1H2,2-4H3
InChIKeyGEMIKKBXLAEUKA-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl prop-2-enoate

tert-butyl prop-2-enoate (PubChem CID 158231977) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is tert-butyl prop-2-enoate.

Molecular Properties

Compound Nametert-butyl prop-2-enoate
PubChem CID158231977
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametert-butyl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C
InChIInChI=1S/2C7H12O2/c2*1-5-6(8)9-7(2,3)4/h2*5H,1H2,2-4H3
InChIKeyGEMIKKBXLAEUKA-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl prop-2-enoate;methanol
CID 174833528
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
tert-butyl prop-2-enoate;1,4-dioxane
CID 174977908
tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
CID 174833427
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate?
The IUPAC name of tert-butyl prop-2-enoate (CID 158231977) is tert-butyl prop-2-enoate.
What is the SMILES notation for tert-butyl prop-2-enoate?
The canonical SMILES for tert-butyl prop-2-enoate is C=CC(=O)OC(C)(C)C.C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-enoate?
The InChIKey is GEMIKKBXLAEUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O2/c2*1-5-6(8)9-7(2,3)4/h2*5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate?
tert-butyl prop-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate is sourced from PubChem (CID 158231977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).