2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

C19H22O5 — CID 3651390

IUPAC2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22O5/c1-11-3-5-12(6-4-11)15(20)10-24-19(22)17-14-8-7-13(9-14)16(17)18(21)23-2/h3-6,13-14,16-17H,7-10H2,1-2H3
InChIKeyQDXLVRQIJGHQQG-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.56
Rot. Bonds5

About 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 3651390) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID3651390
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22O5/c1-11-3-5-12(6-4-11)15(20)10-24-19(22)17-14-8-7-13(9-14)16(17)18(21)23-2/h3-6,13-14,16-17H,7-10H2,1-2H3
InChIKeyQDXLVRQIJGHQQG-UHFFFAOYSA-N
XLogP2.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 3651390) is 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is QDXLVRQIJGHQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-11-3-5-12(6-4-11)15(20)10-24-19(22)17-14-8-7-13(9-14)16(17)18(21)23-2/h3-6,13-14,16-17H,7-10H2,1-2H3.
What are the key properties of 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 3-O-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 3651390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).