[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate

C17H19F5O4 — CID 88930406

IUPAC[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C17H19F5O4/c1-9(2)12(23)25-14-4-10-3-11(5-14)7-15(6-10,8-14)26-13(24)16(18,19)17(20,21)22/h10-11H,1,3-8H2,2H3
InChIKeyPULOIKLKGCQCRO-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.94
Rot. Bonds4

About [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate

[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 88930406) has the molecular formula C17H19F5O4 and a molecular weight of 382.33 g/mol. Its IUPAC name is [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
PubChem CID88930406
Molecular FormulaC17H19F5O4
Molecular Weight382.33 g/mol
Exact Mass382.12
IUPAC Name[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C17H19F5O4/c1-9(2)12(23)25-14-4-10-3-11(5-14)7-15(6-10,8-14)26-13(24)16(18,19)17(20,21)22/h10-11H,1,3-8H2,2H3
InChIKeyPULOIKLKGCQCRO-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate (CID 88930406) is [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(F)(F)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is PULOIKLKGCQCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O4/c1-9(2)12(23)25-14-4-10-3-11(5-14)7-15(6-10,8-14)26-13(24)16(18,19)17(20,21)22/h10-11H,1,3-8H2,2H3.
What are the key properties of [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate?
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 382.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88930406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).