[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C21H30O4 — CID 22979003

IUPAC[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)CC(C)OC(=O)C2CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)10-15)25-19(22)8-13(2)24-20(23)18-11-14-4-6-16(18)9-14/h4,6,13-18H,3,5,7-12H2,1-2H3
InChIKeyDMNKWKKDRPGXBT-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.03
Rot. Bonds6

About [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22979003) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22979003
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)CC(C)OC(=O)C2CC3C=CC2C3)CC2CCC1C2
InChIInChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)10-15)25-19(22)8-13(2)24-20(23)18-11-14-4-6-16(18)9-14/h4,6,13-18H,3,5,7-12H2,1-2H3
InChIKeyDMNKWKKDRPGXBT-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22979003) is [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1(OC(=O)CC(C)OC(=O)C2CC3C=CC2C3)CC2CCC1C2.
What is the InChIKey of [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DMNKWKKDRPGXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-21(12-15-5-7-17(21)10-15)25-19(22)8-13(2)24-20(23)18-11-14-4-6-16(18)9-14/h4,6,13-18H,3,5,7-12H2,1-2H3.
What are the key properties of [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-oxobutan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22979003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).