dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate

C19H22O5 — CID 135011107

IUPACdimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(c3ccc(C(C)=O)cc3)C(C2)C1C(=O)OC
InChIInChI=1S/C19H22O5/c1-10(20)11-4-6-12(7-5-11)14-8-13-9-15(14)17(19(22)24-3)16(13)18(21)23-2/h4-7,13-17H,8-9H2,1-3H3
InChIKeyJBXIEQYWQVANIA-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.59
Rot. Bonds4

About dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 135011107) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID135011107
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namedimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(c3ccc(C(C)=O)cc3)C(C2)C1C(=O)OC
InChIInChI=1S/C19H22O5/c1-10(20)11-4-6-12(7-5-11)14-8-13-9-15(14)17(19(22)24-3)16(13)18(21)23-2/h4-7,13-17H,8-9H2,1-3H3
InChIKeyJBXIEQYWQVANIA-UHFFFAOYSA-N
XLogP2.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl 3-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3651390
Methyl 4-oxo-2-(2-oxo-2-phenylethyl)-4-phenylbutanoate
CID 919409
3-(5,6-Dioxo-8-phenyl-5,6-dihydro-naphthalen-2-yl)-propionic acid methyl ester
CID 44301245
methyl (1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)acetate
CID 754873
Bis[2-(3,4-dimethylphenyl)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 2925267
2-Methyl 3-(2-oxo-2-phenylethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3632817
(1S,4aS,10aR)-7-acetyl-1-(2-methoxy-2-oxoethyl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 145981406
4-Cyclohexyl-gamma-oxobenzenebutanoic acid
CID 161862
2-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-, methyl ester
CID 11183314
Methyl 2-(1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 13569574
Metbufen
CID 68823
4-[5'-(3-Carboxypropanoyl)-6,6'-dimethyl-2,2'-spirobi[1,3-dihydroindene]-5-yl]-4-oxobutanoic acid
CID 382643

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 135011107) is dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CC(c3ccc(C(C)=O)cc3)C(C2)C1C(=O)OC.
What is the InChIKey of dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JBXIEQYWQVANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-10(20)11-4-6-12(7-5-11)14-8-13-9-15(14)17(19(22)24-3)16(13)18(21)23-2/h4-7,13-17H,8-9H2,1-3H3.
What are the key properties of dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-acetylphenyl)bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 135011107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).