dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C18H28O4 — CID 141430456

IUPACdipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCC1(C(=O)OC(C)C)C2C=CC(C2)C1C(=O)OC(C)C
InChIInChI=1S/C18H28O4/c1-6-9-18(17(20)22-12(4)5)14-8-7-13(10-14)15(18)16(19)21-11(2)3/h7-8,11-15H,6,9-10H2,1-5H3
InChIKeyZBZQDDRJBBZTRU-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds6

About dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141430456) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141430456
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namedipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCC1(C(=O)OC(C)C)C2C=CC(C2)C1C(=O)OC(C)C
InChIInChI=1S/C18H28O4/c1-6-9-18(17(20)22-12(4)5)14-8-7-13(10-14)15(18)16(19)21-11(2)3/h7-8,11-15H,6,9-10H2,1-5H3
InChIKeyZBZQDDRJBBZTRU-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
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

bis(2,2-dimethylpropyl) 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141430444
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
dipropyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186874
2-O-methyl 5-O-propan-2-yl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-2,5-dicarboxylate
CID 172746600
dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186903
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
3,3-dimethylbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride
CID 19102317
[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101371570
dibutyl 2,3-di(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232397
1-(3,3-dimethyl-2-bicyclo[2.2.1]hept-5-enyl)-4-methylpent-2-en-1-one
CID 54443535
propan-2-yl (1S,2S,3R,4R)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101444932
dimethyl (1S,2S,3R,4R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 101079218

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141430456) is dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCC1(C(=O)OC(C)C)C2C=CC(C2)C1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ZBZQDDRJBBZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-6-9-18(17(20)22-12(4)5)14-8-7-13(10-14)15(18)16(19)21-11(2)3/h7-8,11-15H,6,9-10H2,1-5H3.
What are the key properties of dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-propylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141430456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).