(1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol

C13H19FO2 — CID 89403045

IUPAC(1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol
SMILESC=C/C(F)=C\C=C1/CCC[C@H]([C@@H](O)CC)O1
InChIInChI=1S/C13H19FO2/c1-3-10(14)8-9-11-6-5-7-13(16-11)12(15)4-2/h3,8-9,12-13,15H,1,4-7H2,2H3/b10-8+,11-9+/t12-,13+/m0/s1
InChIKeyNXSPFIXAPZMQJS-MFPUZJBXSA-N
MW226.29 g/mol
LogP3.25
Rot. Bonds4

About (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol

(1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol (PubChem CID 89403045) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol
PubChem CID89403045
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name(1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol
SMILESC=C/C(F)=C\C=C1/CCC[C@H]([C@@H](O)CC)O1
InChIInChI=1S/C13H19FO2/c1-3-10(14)8-9-11-6-5-7-13(16-11)12(15)4-2/h3,8-9,12-13,15H,1,4-7H2,2H3/b10-8+,11-9+/t12-,13+/m0/s1
InChIKeyNXSPFIXAPZMQJS-MFPUZJBXSA-N
XLogP3.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol?
The IUPAC name of (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol (CID 89403045) is (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol is C=C/C(F)=C\C=C1/CCC[C@H]([C@@H](O)CC)O1.
What is the InChIKey of (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol?
The InChIKey is NXSPFIXAPZMQJS-MFPUZJBXSA-N. The full InChI is InChI=1S/C13H19FO2/c1-3-10(14)8-9-11-6-5-7-13(16-11)12(15)4-2/h3,8-9,12-13,15H,1,4-7H2,2H3/b10-8+,11-9+/t12-,13+/m0/s1.
What are the key properties of (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol?
(1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol has a molecular weight of 226.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,6E)-6-[(2E)-3-fluoropenta-2,4-dienylidene]oxan-2-yl]propan-1-ol is sourced from PubChem (CID 89403045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).