[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C19H27F3O6 — CID 137432159

IUPAC[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCC(=O)OCCCCCC(F)(F)F)CC1
InChIInChI=1S/C19H27F3O6/c1-13(2)17(24)28-15-8-6-14(7-9-15)18(25)27-12-16(23)26-11-5-3-4-10-19(20,21)22/h14-15H,1,3-12H2,2H3
InChIKeyKIYRUBWFBXDHKL-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.87
Rot. Bonds10

About [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 137432159) has the molecular formula C19H27F3O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID137432159
Molecular FormulaC19H27F3O6
Molecular Weight408.41 g/mol
Exact Mass408.18
IUPAC Name[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1CCC(C(=O)OCC(=O)OCCCCCC(F)(F)F)CC1
InChIInChI=1S/C19H27F3O6/c1-13(2)17(24)28-15-8-6-14(7-9-15)18(25)27-12-16(23)26-11-5-3-4-10-19(20,21)22/h14-15H,1,3-12H2,2H3
InChIKeyKIYRUBWFBXDHKL-UHFFFAOYSA-N
XLogP3.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 58758068
CID 58758068
CID 58758069
CID 58758069
CID 68052295
CID 68052295
CID 68067782
CID 68067782
CID 117768006
CID 117768006
CID 118893818
CID 118893818
CID 121325803
CID 121325803
CID 121355185
CID 121355185
CID 121359151
CID 121359151
CID 121359226
CID 121359226
CID 130411795
CID 130411795
CID 132146227
CID 132146227

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 137432159) is [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1CCC(C(=O)OCC(=O)OCCCCCC(F)(F)F)CC1.
What is the InChIKey of [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is KIYRUBWFBXDHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O6/c1-13(2)17(24)28-15-8-6-14(7-9-15)18(25)27-12-16(23)26-11-5-3-4-10-19(20,21)22/h14-15H,1,3-12H2,2H3.
What are the key properties of [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
[2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(6,6,6-trifluorohexoxy)ethyl] 4-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 137432159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).