(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate

C16H21F3O2 — CID 58823592

IUPAC(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CC)CC2CC1C1CCCC21)C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-3-15(21-14(20)9(2)16(17,18)19)8-10-7-13(15)12-6-4-5-11(10)12/h10-13H,2-8H2,1H3
InChIKeyOJMXSBCTXPBZGB-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.25
Rot. Bonds3

About (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 58823592) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID58823592
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CC)CC2CC1C1CCCC21)C(F)(F)F
InChIInChI=1S/C16H21F3O2/c1-3-15(21-14(20)9(2)16(17,18)19)8-10-7-13(15)12-6-4-5-11(10)12/h10-13H,2-8H2,1H3
InChIKeyOJMXSBCTXPBZGB-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate
CID 90805182
[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 123904457
(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
CID 58819304
1-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-methylbut-3-en-2-one
CID 21045004
[8-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 58995539
CID 147064246
CID 147064246
(8-iodo-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 66596120
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20783107
8-ethyltricyclo[5.2.1.02,6]decan-8-ol
CID 13386822
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate;methane
CID 157070351
2-[4-[5-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyl]-2-oxooxolan-3-yl]oxy-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992443
(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate
CID 144994512

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate (CID 58823592) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(CC)CC2CC1C1CCCC21)C(F)(F)F.
What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OJMXSBCTXPBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-3-15(21-14(20)9(2)16(17,18)19)8-10-7-13(15)12-6-4-5-11(10)12/h10-13H,2-8H2,1H3.
What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate?
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 302.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 58823592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).