(E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol

C13H21FO — CID 58305109

IUPAC(E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol
SMILESCCCC#CC(O)/C(F)=C\[C@@H](C)C(C)C
InChIInChI=1S/C13H21FO/c1-5-6-7-8-13(15)12(14)9-11(4)10(2)3/h9-11,13,15H,5-6H2,1-4H3/b12-9+/t11-,13?/m1/s1
InChIKeyFPNCBZRDDWPFPP-QRRAVOKXSA-N
MW212.31 g/mol
LogP3.30
Rot. Bonds4

About (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol

(E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol (PubChem CID 58305109) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol.

Molecular Properties

Compound Name(E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol
PubChem CID58305109
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name(E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol
SMILESCCCC#CC(O)/C(F)=C\[C@@H](C)C(C)C
InChIInChI=1S/C13H21FO/c1-5-6-7-8-13(15)12(14)9-11(4)10(2)3/h9-11,13,15H,5-6H2,1-4H3/b12-9+/t11-,13?/m1/s1
InChIKeyFPNCBZRDDWPFPP-QRRAVOKXSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol?
The IUPAC name of (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol (CID 58305109) is (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol.
What is the SMILES notation for (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol?
The canonical SMILES for (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol is CCCC#CC(O)/C(F)=C\[C@@H](C)C(C)C.
What is the InChIKey of (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol?
The InChIKey is FPNCBZRDDWPFPP-QRRAVOKXSA-N. The full InChI is InChI=1S/C13H21FO/c1-5-6-7-8-13(15)12(14)9-11(4)10(2)3/h9-11,13,15H,5-6H2,1-4H3/b12-9+/t11-,13?/m1/s1.
What are the key properties of (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol?
(E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol has a molecular weight of 212.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-5-fluoro-2,3-dimethylundec-4-en-7-yn-6-ol is sourced from PubChem (CID 58305109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).