[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate

C17H21F5O3 — CID 58995539

IUPAC[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(O)C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C17H21F5O3/c1-8(2)13(23)25-15(16(18,19)14(24)17(20,21)22)7-9-6-12(15)11-5-3-4-10(9)11/h9-12,14,24H,1,3-7H2,2H3
InChIKeyLWMIXTZVVQAXGN-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.86
Rot. Bonds4

About [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate

[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate (PubChem CID 58995539) has the molecular formula C17H21F5O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
PubChem CID58995539
Molecular FormulaC17H21F5O3
Molecular Weight368.34 g/mol
Exact Mass368.14
IUPAC Name[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(F)(F)C(O)C(F)(F)F)CC2CC1C1CCCC21
InChIInChI=1S/C17H21F5O3/c1-8(2)13(23)25-15(16(18,19)14(24)17(20,21)22)7-9-6-12(15)11-5-3-4-10(9)11/h9-12,14,24H,1,3-7H2,2H3
InChIKeyLWMIXTZVVQAXGN-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate?
The IUPAC name of [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate (CID 58995539) is [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate?
The canonical SMILES for [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(F)(F)C(O)C(F)(F)F)CC2CC1C1CCCC21.
What is the InChIKey of [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate?
The InChIKey is LWMIXTZVVQAXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O3/c1-8(2)13(23)25-15(16(18,19)14(24)17(20,21)22)7-9-6-12(15)11-5-3-4-10(9)11/h9-12,14,24H,1,3-7H2,2H3.
What are the key properties of [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate?
[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate has a molecular weight of 368.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58995539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).