methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate

C13H18O4 — CID 5372464

IUPACmethyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C12OC1(C)C(=O)CCC2(C)C
InChIInChI=1S/C13H18O4/c1-11(2)7-5-9(14)12(3)13(11,17-12)8-6-10(15)16-4/h6,8H,5,7H2,1-4H3/b8-6+
InChIKeyHPZVKTBLYLSQKE-SOFGYWHQSA-N
MW238.28 g/mol
LogP1.63
Rot. Bonds2

About methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate

methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate (PubChem CID 5372464) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate
PubChem CID5372464
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C12OC1(C)C(=O)CCC2(C)C
InChIInChI=1S/C13H18O4/c1-11(2)7-5-9(14)12(3)13(11,17-12)8-6-10(15)16-4/h6,8H,5,7H2,1-4H3/b8-6+
InChIKeyHPZVKTBLYLSQKE-SOFGYWHQSA-N
XLogP1.63
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate (CID 5372464) is methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate is COC(=O)/C=C/C12OC1(C)C(=O)CCC2(C)C.
What is the InChIKey of methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate?
The InChIKey is HPZVKTBLYLSQKE-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H18O4/c1-11(2)7-5-9(14)12(3)13(11,17-12)8-6-10(15)16-4/h6,8H,5,7H2,1-4H3/b8-6+.
What are the key properties of methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate?
methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,2,6-trimethyl-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enoate is sourced from PubChem (CID 5372464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).