tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate

C13H20O3 — CID 89213509

IUPACtert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CCC2OC2C1
InChIInChI=1S/C13H20O3/c1-13(2,3)16-12(14)7-5-9-4-6-10-11(8-9)15-10/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+
InChIKeyJNHBFNVRJUHSNJ-FNORWQNLSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate

tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate (PubChem CID 89213509) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate
PubChem CID89213509
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CCC2OC2C1
InChIInChI=1S/C13H20O3/c1-13(2,3)16-12(14)7-5-9-4-6-10-11(8-9)15-10/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+
InChIKeyJNHBFNVRJUHSNJ-FNORWQNLSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate (CID 89213509) is tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1CCC2OC2C1.
What is the InChIKey of tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate?
The InChIKey is JNHBFNVRJUHSNJ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H20O3/c1-13(2,3)16-12(14)7-5-9-4-6-10-11(8-9)15-10/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate?
tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(7-oxabicyclo[4.1.0]heptan-3-yl)prop-2-enoate is sourced from PubChem (CID 89213509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).