tert-butyl prop-2-enoate;prop-2-enoic acid

C10H16O4 — CID 87060212

IUPACtert-butyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C7H12O2.C3H4O2/c1-5-6(8)9-7(2,3)4;1-2-3(4)5/h5H,1H2,2-4H3;2H,1H2,(H,4,5)
InChIKeyPPRAVOKAIZTTHZ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl prop-2-enoate;prop-2-enoic acid

tert-butyl prop-2-enoate;prop-2-enoic acid (PubChem CID 87060212) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;prop-2-enoic acid
PubChem CID87060212
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nametert-butyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC(C)(C)C
InChIInChI=1S/C7H12O2.C3H4O2/c1-5-6(8)9-7(2,3)4;1-2-3(4)5/h5H,1H2,2-4H3;2H,1H2,(H,4,5)
InChIKeyPPRAVOKAIZTTHZ-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 prop-2-enoate;prop-2-enoic acid?
The IUPAC name of tert-butyl prop-2-enoate;prop-2-enoic acid (CID 87060212) is tert-butyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for tert-butyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for tert-butyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is PPRAVOKAIZTTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C3H4O2/c1-5-6(8)9-7(2,3)4;1-2-3(4)5/h5H,1H2,2-4H3;2H,1H2,(H,4,5).
What are the key properties of tert-butyl prop-2-enoate;prop-2-enoic acid?
tert-butyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 87060212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).