methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate

C18H18O4 — CID 626867

IUPACmethyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOC(=O)C(=O)C1C2CCC(C2)C1C(=C=O)c1ccccc1
InChIInChI=1S/C18H18O4/c1-22-18(21)17(20)16-13-8-7-12(9-13)15(16)14(10-19)11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-9H2,1H3
InChIKeyLGAUOLNYVHOMOF-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate

methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 626867) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID626867
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOC(=O)C(=O)C1C2CCC(C2)C1C(=C=O)c1ccccc1
InChIInChI=1S/C18H18O4/c1-22-18(21)17(20)16-13-8-7-12(9-13)15(16)14(10-19)11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-9H2,1H3
InChIKeyLGAUOLNYVHOMOF-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate (CID 626867) is methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate is COC(=O)C(=O)C1C2CCC(C2)C1C(=C=O)c1ccccc1.
What is the InChIKey of methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is LGAUOLNYVHOMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-22-18(21)17(20)16-13-8-7-12(9-13)15(16)14(10-19)11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-9H2,1H3.
What are the key properties of methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate?
methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 298.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-[3-(2-oxo-1-phenylethenyl)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 626867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).