[(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol

C14H19FO2 — CID 10037208

IUPAC[(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol
SMILESC=CCO/C(O)=C1\[C@@H]2CC3C[C@H]1CC(F)(C3)C2
InChIInChI=1S/C14H19FO2/c1-2-3-17-13(16)12-10-4-9-5-11(12)8-14(15,6-9)7-10/h2,9-11,16H,1,3-8H2/b13-12-/t9?,10-,11+,14?/m0/s1
InChIKeyHVXASLCCEINKOK-AVJPTONSSA-N
MW238.30 g/mol
LogP3.51
Rot. Bonds3

About [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol

[(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol (PubChem CID 10037208) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol.

Molecular Properties

Compound Name[(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol
PubChem CID10037208
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name[(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol
SMILESC=CCO/C(O)=C1\[C@@H]2CC3C[C@H]1CC(F)(C3)C2
InChIInChI=1S/C14H19FO2/c1-2-3-17-13(16)12-10-4-9-5-11(12)8-14(15,6-9)7-10/h2,9-11,16H,1,3-8H2/b13-12-/t9?,10-,11+,14?/m0/s1
InChIKeyHVXASLCCEINKOK-AVJPTONSSA-N
XLogP3.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol?
The IUPAC name of [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol (CID 10037208) is [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol.
What is the SMILES notation for [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol?
The canonical SMILES for [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol is C=CCO/C(O)=C1\[C@@H]2CC3C[C@H]1CC(F)(C3)C2.
What is the InChIKey of [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol?
The InChIKey is HVXASLCCEINKOK-AVJPTONSSA-N. The full InChI is InChI=1S/C14H19FO2/c1-2-3-17-13(16)12-10-4-9-5-11(12)8-14(15,6-9)7-10/h2,9-11,16H,1,3-8H2/b13-12-/t9?,10-,11+,14?/m0/s1.
What are the key properties of [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol?
[(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol has a molecular weight of 238.30 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-5-fluoro-2-adamantylidene]-prop-2-enoxymethanol is sourced from PubChem (CID 10037208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).