2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate

C21H30F6O4 — CID 157372698

IUPAC2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.FC(F)(F)C(CC1CC2CCC1C2)(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C16H22F6O2.C5H8O2/c17-15(18,19)14(16(20,21)22,24-13-3-1-2-6-23-13)9-12-8-10-4-5-11(12)7-10;1-4(2)5(6)7-3/h10-13H,1-9H2;1H2,2-3H3
InChIKeyBJYJOBABCTURCF-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.95
Rot. Bonds5

About 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate

2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate (PubChem CID 157372698) has the molecular formula C21H30F6O4 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate
PubChem CID157372698
Molecular FormulaC21H30F6O4
Molecular Weight460.46 g/mol
Exact Mass460.20
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.FC(F)(F)C(CC1CC2CCC1C2)(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C16H22F6O2.C5H8O2/c17-15(18,19)14(16(20,21)22,24-13-3-1-2-6-23-13)9-12-8-10-4-5-11(12)7-10;1-4(2)5(6)7-3/h10-13H,1-9H2;1H2,2-3H3
InChIKeyBJYJOBABCTURCF-UHFFFAOYSA-N
XLogP5.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane
CID 91199207
bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 123252192
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 157252654
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;methoxyethene;[10-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl] 2-methylprop-2-enoate
CID 123474437
[chloro-methoxy-(oxolan-2-yloxy)methyl] 2-methylprop-2-enoate
CID 151095548
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylprop-2-enoate
CID 89354021
methyl 2-methylprop-2-enoate;(8,8,8-trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91226462
2,2-bis(hydroxymethyl)propane-1,3-diol;methyl 2-methylprop-2-enoate;oxolane
CID 159356669
oxan-2-yl (1R,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 70880668
2-(2-bicyclo[2.2.1]heptanylperoxy)oxane;prop-2-enoic acid
CID 87233808
oxolan-2-yl 2-methylprop-2-eneperoxoate
CID 141130125
3-[2-(oxan-2-yloxy)propan-2-ylsulfanyl]propyl 2-methylprop-2-enoate
CID 142264084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate (CID 157372698) is 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.FC(F)(F)C(CC1CC2CCC1C2)(OC1CCCCO1)C(F)(F)F.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate?
The InChIKey is BJYJOBABCTURCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O2.C5H8O2/c17-15(18,19)14(16(20,21)22,24-13-3-1-2-6-23-13)9-12-8-10-4-5-11(12)7-10;1-4(2)5(6)7-3/h10-13H,1-9H2;1H2,2-3H3.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate?
2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate has a molecular weight of 460.46 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 157372698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).