[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate

C20H23F7O5 — CID 121323934

IUPAC[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)C(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C3)C2
InChIInChI=1S/C20H23F7O5/c1-10(2)16(29)32-17-5-11-3-12(6-17)15(13(4-11)7-17)30-8-14(28)31-9-18(21,22)19(23,24)20(25,26)27/h11-13,15H,1,3-9H2,2H3
InChIKeyHKXGHXRUBHMWDU-UHFFFAOYSA-N
MW476.39 g/mol
LogP4.45
Rot. Bonds8

About [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate

[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 121323934) has the molecular formula C20H23F7O5 and a molecular weight of 476.39 g/mol. Its IUPAC name is [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID121323934
Molecular FormulaC20H23F7O5
Molecular Weight476.39 g/mol
Exact Mass476.14
IUPAC Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)C(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C3)C2
InChIInChI=1S/C20H23F7O5/c1-10(2)16(29)32-17-5-11-3-12(6-17)15(13(4-11)7-17)30-8-14(28)31-9-18(21,22)19(23,24)20(25,26)27/h11-13,15H,1,3-9H2,2H3
InChIKeyHKXGHXRUBHMWDU-UHFFFAOYSA-N
XLogP4.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 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

2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
[5-(2-methylprop-2-enoyloxy)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)-2-adamantyl] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 87413036
[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87154505
[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
CID 121323927
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 158798358
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate (CID 121323934) is [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)C(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(C3)C2.
What is the InChIKey of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is HKXGHXRUBHMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F7O5/c1-10(2)16(29)32-17-5-11-3-12(6-17)15(13(4-11)7-17)30-8-14(28)31-9-18(21,22)19(23,24)20(25,26)27/h11-13,15H,1,3-9H2,2H3.
What are the key properties of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate?
[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 476.39 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 121323934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).