[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate

C19H24F4O4 — CID 122501785

IUPAC[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24F4O4/c1-11(2)15(24)26-9-18(20,21)19(22,23)10-27-16(25)17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14H,1,3-10H2,2H3
InChIKeyUAYBAYWRAOJGDY-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.14
Rot. Bonds7

About [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate

[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate (PubChem CID 122501785) has the molecular formula C19H24F4O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
PubChem CID122501785
Molecular FormulaC19H24F4O4
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H24F4O4/c1-11(2)15(24)26-9-18(20,21)19(22,23)10-27-16(25)17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14H,1,3-10H2,2H3
InChIKeyUAYBAYWRAOJGDY-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.14
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 [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The IUPAC name of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate (CID 122501785) is [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The canonical SMILES for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate is C=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
The InChIKey is UAYBAYWRAOJGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4O4/c1-11(2)15(24)26-9-18(20,21)19(22,23)10-27-16(25)17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14H,1,3-10H2,2H3.
What are the key properties of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate?
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate has a molecular weight of 392.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate is sourced from PubChem (CID 122501785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).