[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate

C17H21F5O3 — CID 58887024

IUPAC[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SMILESCC(C)COC(OC(=O)C1CC2C3C=CC(C3)C12)(C(F)F)C(F)(F)F
InChIInChI=1S/C17H21F5O3/c1-8(2)7-24-16(15(18)19,17(20,21)22)25-14(23)12-6-11-9-3-4-10(5-9)13(11)12/h3-4,8-13,15H,5-7H2,1-2H3
InChIKeyUYJYJYRNKXFWPY-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.18
Rot. Bonds6

About [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate

[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate (PubChem CID 58887024) has the molecular formula C17H21F5O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
PubChem CID58887024
Molecular FormulaC17H21F5O3
Molecular Weight368.34 g/mol
Exact Mass368.14
IUPAC Name[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SMILESCC(C)COC(OC(=O)C1CC2C3C=CC(C3)C12)(C(F)F)C(F)(F)F
InChIInChI=1S/C17H21F5O3/c1-8(2)7-24-16(15(18)19,17(20,21)22)25-14(23)12-6-11-9-3-4-10(5-9)13(11)12/h3-4,8-13,15H,5-7H2,1-2H3
InChIKeyUYJYJYRNKXFWPY-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate (CID 58887024) is [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate is CC(C)COC(OC(=O)C1CC2C3C=CC(C3)C12)(C(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The InChIKey is UYJYJYRNKXFWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O3/c1-8(2)7-24-16(15(18)19,17(20,21)22)25-14(23)12-6-11-9-3-4-10(5-9)13(11)12/h3-4,8-13,15H,5-7H2,1-2H3.
What are the key properties of [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
[1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate has a molecular weight of 368.34 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-2-(2-methylpropoxy)propan-2-yl] tricyclo[4.2.1.02,5]non-7-ene-3-carboxylate is sourced from PubChem (CID 58887024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).