3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

C69H101F3O14 — CID 162058949

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.CC(O)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C16H24O2.C15H22O2.C14H20O3.C11H17F3O.C8H10O4.C5H8O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-5(2)7(9)12-6-3-4-11-8(6)10;1-4(2)5(6)7-3/h11-14H,2,4-9H2,1,3H3;10-13H,1,4-8H2,2-3H3;10-11,16H,1,3-8H2,2H3;7-9,15H,2-6H2,1H3;6H,1,3-4H2,2H3;1H2,2-3H3
InChIKeyYZOJQMPQEBGSRM-UHFFFAOYSA-N
MW1211.55 g/mol
LogP13.50
Rot. Bonds12

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 162058949) has the molecular formula C69H101F3O14 and a molecular weight of 1211.55 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
PubChem CID162058949
Molecular FormulaC69H101F3O14
Molecular Weight1211.55 g/mol
Exact Mass1210.71
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.CC(O)(CC1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C16H24O2.C15H22O2.C14H20O3.C11H17F3O.C8H10O4.C5H8O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-5(2)7(9)12-6-3-4-11-8(6)10;1-4(2)5(6)7-3/h11-14H,2,4-9H2,1,3H3;10-13H,1,4-8H2,2-3H3;10-11,16H,1,3-8H2,2H3;7-9,15H,2-6H2,1H3;6H,1,3-4H2,2H3;1H2,2-3H3
InChIKeyYZOJQMPQEBGSRM-UHFFFAOYSA-N
XLogP13.50
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.55
LogP ≤ 513.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 162058949) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.CC(O)(CC1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The InChIKey is YZOJQMPQEBGSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C15H22O2.C14H20O3.C11H17F3O.C8H10O4.C5H8O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-9(2)14(16)17-15(3)12-5-10-4-11(7-12)8-13(15)6-10;1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-5(2)7(9)12-6-3-4-11-8(6)10;1-4(2)5(6)7-3/h11-14H,2,4-9H2,1,3H3;10-13H,1,4-8H2,2-3H3;10-11,16H,1,3-8H2,2H3;7-9,15H,2-6H2,1H3;6H,1,3-4H2,2H3;1H2,2-3H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 1211.55 g/mol, XLogP of 13.50, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(3-hydroxy-1-adamantyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 162058949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).