bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C22H36O4 — CID 141430444

IUPACbis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCC1(C(=O)OCC(C)(C)C)C2C=CC(C2)C1C(=O)OCC(C)(C)C
InChIInChI=1S/C22H36O4/c1-8-11-22(19(24)26-14-21(5,6)7)16-10-9-15(12-16)17(22)18(23)25-13-20(2,3)4/h9-10,15-17H,8,11-14H2,1-7H3
InChIKeyVMEMMXJXAWBIDH-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.77
Rot. Bonds6

About bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141430444) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141430444
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namebis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCC1(C(=O)OCC(C)(C)C)C2C=CC(C2)C1C(=O)OCC(C)(C)C
InChIInChI=1S/C22H36O4/c1-8-11-22(19(24)26-14-21(5,6)7)16-10-9-15(12-16)17(22)18(23)25-13-20(2,3)4/h9-10,15-17H,8,11-14H2,1-7H3
InChIKeyVMEMMXJXAWBIDH-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141430456
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S,3R,4S)-2-(4-methylpent-3-enyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11295674
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
2,2,2-trifluoroethyl 7-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 159615025
ethyl (1S,2R,3R,4R)-3-phenyl-2-(3-phenylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102154734
2,2-dimethylpropyl (2S)-4-hydroxyazetidine-2-carboxylate
CID 12039822
2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 173356154
ethyl 3-(2,2-dichloroethenyl)-2,2-dipropylcyclopropane-1-carboxylate
CID 25112880
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141430444) is bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCC1(C(=O)OCC(C)(C)C)C2C=CC(C2)C1C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is VMEMMXJXAWBIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-8-11-22(19(24)26-14-21(5,6)7)16-10-9-15(12-16)17(22)18(23)25-13-20(2,3)4/h9-10,15-17H,8,11-14H2,1-7H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 364.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141430444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).