(2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C18H21F5O3 — CID 58887030

IUPAC(2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCOC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)F)C(F)(F)F
InChIInChI=1S/C18H21F5O3/c1-2-25-17(16(19)20,18(21,22)23)26-15(24)12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h3-4,8-14,16H,2,5-7H2,1H3
InChIKeyXYTYVXBIWNGBCI-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.18
Rot. Bonds5

About (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 58887030) has the molecular formula C18H21F5O3 and a molecular weight of 380.35 g/mol. Its IUPAC name is (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID58887030
Molecular FormulaC18H21F5O3
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Name(2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCOC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)F)C(F)(F)F
InChIInChI=1S/C18H21F5O3/c1-2-25-17(16(19)20,18(21,22)23)26-15(24)12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h3-4,8-14,16H,2,5-7H2,1H3
InChIKeyXYTYVXBIWNGBCI-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 58887030) is (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCOC(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)(C(F)F)C(F)(F)F.
What is the InChIKey of (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is XYTYVXBIWNGBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O3/c1-2-25-17(16(19)20,18(21,22)23)26-15(24)12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h3-4,8-14,16H,2,5-7H2,1H3.
What are the key properties of (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-1,1,1,3,3-pentafluoropropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 58887030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).