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

C19H24F4O5 — CID 122501777

IUPAC[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H24F4O5/c1-11(2)14(24)27-9-18(20,21)19(22,23)10-28-15(25)16-4-12-3-13(5-16)7-17(26,6-12)8-16/h12-13,26H,1,3-10H2,2H3
InChIKeyHIGHBHLDWDQSPS-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.25
Rot. Bonds7

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

[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 122501777) has the molecular formula C19H24F4O5 and a molecular weight of 408.39 g/mol. Its IUPAC name is [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID122501777
Molecular FormulaC19H24F4O5
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H24F4O5/c1-11(2)14(24)27-9-18(20,21)19(22,23)10-28-15(25)16-4-12-3-13(5-16)7-17(26,6-12)8-16/h12-13,26H,1,3-10H2,2H3
InChIKeyHIGHBHLDWDQSPS-UHFFFAOYSA-N
XLogP3.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate (CID 122501777) is [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate is C=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is HIGHBHLDWDQSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4O5/c1-11(2)14(24)27-9-18(20,21)19(22,23)10-28-15(25)16-4-12-3-13(5-16)7-17(26,6-12)8-16/h12-13,26H,1,3-10H2,2H3.
What are the key properties of [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate?
[2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 408.39 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3-tetrafluoro-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 122501777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).