[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate

C21H26F6O5 — CID 134171399

IUPAC[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2(OC(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CC3CCC1C(C3)C2
InChIInChI=1S/C21H26F6O5/c1-10(2)16(28)30-15-9-19(7-12-4-5-14(15)13(6-12)8-19)32-11(3)17(29)31-18(20(22,23)24)21(25,26)27/h11-15,18H,1,4-9H2,2-3H3
InChIKeyJZDLVHNHEJYUPR-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.88
Rot. Bonds6

About [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate

[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate (PubChem CID 134171399) has the molecular formula C21H26F6O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate
PubChem CID134171399
Molecular FormulaC21H26F6O5
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2(OC(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CC3CCC1C(C3)C2
InChIInChI=1S/C21H26F6O5/c1-10(2)16(28)30-15-9-19(7-12-4-5-14(15)13(6-12)8-19)32-11(3)17(29)31-18(20(22,23)24)21(25,26)27/h11-15,18H,1,4-9H2,2-3H3
InChIKeyJZDLVHNHEJYUPR-UHFFFAOYSA-N
XLogP4.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(2R)-7-[1-(1-adamantyloxy)ethoxymethyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163593020
[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
CID 121323927
1-[6-hydroxy-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 126538020
2-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 70671066
[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate
CID 123461557
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
CID 143448441
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823666
acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
CID 157193732
[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
CID 70671929
[6-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 89359573
[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218

Frequently Asked Questions

What is the IUPAC name of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate?
The IUPAC name of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate (CID 134171399) is [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2(OC(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CC3CCC1C(C3)C2.
What is the InChIKey of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate?
The InChIKey is JZDLVHNHEJYUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O5/c1-10(2)16(28)30-15-9-19(7-12-4-5-14(15)13(6-12)8-19)32-11(3)17(29)31-18(20(22,23)24)21(25,26)27/h11-15,18H,1,4-9H2,2-3H3.
What are the key properties of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate?
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate has a molecular weight of 472.42 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]oxy-3-tricyclo[5.3.1.04,9]undecanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134171399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).