(2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol

C13H20FNO — CID 170093324

IUPAC(2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol
SMILESC=C(/C=C(F)\C=C/C)[C@@](C)(O)[C@@H]1CCCN1
InChIInChI=1S/C13H20FNO/c1-4-6-11(14)9-10(2)13(3,16)12-7-5-8-15-12/h4,6,9,12,15-16H,2,5,7-8H2,1,3H3/b6-4-,11-9+/t12-,13+/m0/s1
InChIKeyZHVJCNFCLHBRLU-FUJAMDIASA-N
MW225.31 g/mol
LogP2.48
Rot. Bonds4

About (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol

(2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol (PubChem CID 170093324) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol.

Molecular Properties

Compound Name(2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol
PubChem CID170093324
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name(2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol
SMILESC=C(/C=C(F)\C=C/C)[C@@](C)(O)[C@@H]1CCCN1
InChIInChI=1S/C13H20FNO/c1-4-6-11(14)9-10(2)13(3,16)12-7-5-8-15-12/h4,6,9,12,15-16H,2,5,7-8H2,1,3H3/b6-4-,11-9+/t12-,13+/m0/s1
InChIKeyZHVJCNFCLHBRLU-FUJAMDIASA-N
XLogP2.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
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 (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol?
The IUPAC name of (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol (CID 170093324) is (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol.
What is the SMILES notation for (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol?
The canonical SMILES for (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol is C=C(/C=C(F)\C=C/C)[C@@](C)(O)[C@@H]1CCCN1.
What is the InChIKey of (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol?
The InChIKey is ZHVJCNFCLHBRLU-FUJAMDIASA-N. The full InChI is InChI=1S/C13H20FNO/c1-4-6-11(14)9-10(2)13(3,16)12-7-5-8-15-12/h4,6,9,12,15-16H,2,5,7-8H2,1,3H3/b6-4-,11-9+/t12-,13+/m0/s1.
What are the key properties of (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol?
(2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol has a molecular weight of 225.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E,6Z)-5-fluoro-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol is sourced from PubChem (CID 170093324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).