tert-butyl prop-2-enoate

C7H11O2+ — CID 59864147

IUPACtert-butyl prop-2-enoate
SMILES[H]/[C+]=C/C(=O)OC(C)(C)C
InChIInChI=1S/C7H11O2/c1-5-6(8)9-7(2,3)4/h1,5H,2-4H3/q+1
InChIKeyMYKRCUZBYXSGMV-UHFFFAOYSA-N
MW127.16 g/mol
LogP1.32
Rot. Bonds1

About tert-butyl prop-2-enoate

tert-butyl prop-2-enoate (PubChem CID 59864147) has the molecular formula C7H11O2+ and a molecular weight of 127.16 g/mol. Its IUPAC name is tert-butyl prop-2-enoate.

Molecular Properties

Compound Nametert-butyl prop-2-enoate
PubChem CID59864147
Molecular FormulaC7H11O2+
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Nametert-butyl prop-2-enoate
SMILES[H]/[C+]=C/C(=O)OC(C)(C)C
InChIInChI=1S/C7H11O2/c1-5-6(8)9-7(2,3)4/h1,5H,2-4H3/q+1
InChIKeyMYKRCUZBYXSGMV-UHFFFAOYSA-N
XLogP1.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate?
The IUPAC name of tert-butyl prop-2-enoate (CID 59864147) 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 [H]/[C+]=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-enoate?
The InChIKey is MYKRCUZBYXSGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2/c1-5-6(8)9-7(2,3)4/h1,5H,2-4H3/q+1.
What are the key properties of tert-butyl prop-2-enoate?
tert-butyl prop-2-enoate has a molecular weight of 127.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate is sourced from PubChem (CID 59864147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).