(3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol

C26H44F2O2 — CID 158319245

IUPAC(3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol
SMILESCCC/C=C\C(O)/C(F)=C\[C@H](C)C(C)C.CCCC#CC(O)/C(F)=C\[C@H](C)C(C)C
InChIInChI=1S/C13H23FO.C13H21FO/c2*1-5-6-7-8-13(15)12(14)9-11(4)10(2)3/h7-11,13,15H,5-6H2,1-4H3;9-11,13,15H,5-6H2,1-4H3/b8-7-,12-9+;12-9+/t2*11-,13?/m00/s1
InChIKeyGOQGXSZCITTXEY-BGDWYHTMSA-N
MW426.63 g/mol
LogP7.15
Rot. Bonds10

About (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol

(3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol (PubChem CID 158319245) has the molecular formula C26H44F2O2 and a molecular weight of 426.63 g/mol. Its IUPAC name is (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol.

Molecular Properties

Compound Name(3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol
PubChem CID158319245
Molecular FormulaC26H44F2O2
Molecular Weight426.63 g/mol
Exact Mass426.33
IUPAC Name(3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol
SMILESCCC/C=C\C(O)/C(F)=C\[C@H](C)C(C)C.CCCC#CC(O)/C(F)=C\[C@H](C)C(C)C
InChIInChI=1S/C13H23FO.C13H21FO/c2*1-5-6-7-8-13(15)12(14)9-11(4)10(2)3/h7-11,13,15H,5-6H2,1-4H3;9-11,13,15H,5-6H2,1-4H3/b8-7-,12-9+;12-9+/t2*11-,13?/m00/s1
InChIKeyGOQGXSZCITTXEY-BGDWYHTMSA-N
XLogP7.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol?
The IUPAC name of (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol (CID 158319245) is (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol.
What is the SMILES notation for (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol?
The canonical SMILES for (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol is CCC/C=C\C(O)/C(F)=C\[C@H](C)C(C)C.CCCC#CC(O)/C(F)=C\[C@H](C)C(C)C.
What is the InChIKey of (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol?
The InChIKey is GOQGXSZCITTXEY-BGDWYHTMSA-N. The full InChI is InChI=1S/C13H23FO.C13H21FO/c2*1-5-6-7-8-13(15)12(14)9-11(4)10(2)3/h7-11,13,15H,5-6H2,1-4H3;9-11,13,15H,5-6H2,1-4H3/b8-7-,12-9+;12-9+/t2*11-,13?/m00/s1.
What are the key properties of (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol?
(3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol has a molecular weight of 426.63 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,7Z)-5-fluoro-2,3-dimethylundeca-4,7-dien-6-ol;(E,3R)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol is sourced from PubChem (CID 158319245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).