[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C21H30O4 — CID 23593422

IUPAC[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)CCOC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C21H30O4/c1-20(2,3)25-16(22)7-8-24-19(23)21(4)11-14-10-15(21)18-13-6-5-12(9-13)17(14)18/h5-6,12-15,17-18H,7-11H2,1-4H3
InChIKeyWSUGKWFBANCBJQ-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.75
Rot. Bonds4

About [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 23593422) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID23593422
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)CCOC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C21H30O4/c1-20(2,3)25-16(22)7-8-24-19(23)21(4)11-14-10-15(21)18-13-6-5-12(9-13)17(14)18/h5-6,12-15,17-18H,7-11H2,1-4H3
InChIKeyWSUGKWFBANCBJQ-UHFFFAOYSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 23593422) is [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)CCOC(=O)C1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is WSUGKWFBANCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-20(2,3)25-16(22)7-8-24-19(23)21(4)11-14-10-15(21)18-13-6-5-12(9-13)17(14)18/h5-6,12-15,17-18H,7-11H2,1-4H3.
What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 23593422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).