4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol

C16H19FO — CID 22287194

IUPAC4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCCC/C=C/c1ccc(C#CC(C)(C)O)c(F)c1
InChIInChI=1S/C16H19FO/c1-4-5-6-7-13-8-9-14(15(17)12-13)10-11-16(2,3)18/h6-9,12,18H,4-5H2,1-3H3/b7-6+
InChIKeyMGNPZAUKBKQYLG-VOTSOKGWSA-N
MW246.32 g/mol
LogP3.76
Rot. Bonds3

About 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol

4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 22287194) has the molecular formula C16H19FO and a molecular weight of 246.32 g/mol. Its IUPAC name is 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID22287194
Molecular FormulaC16H19FO
Molecular Weight246.32 g/mol
Exact Mass246.14
IUPAC Name4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCCC/C=C/c1ccc(C#CC(C)(C)O)c(F)c1
InChIInChI=1S/C16H19FO/c1-4-5-6-7-13-8-9-14(15(17)12-13)10-11-16(2,3)18/h6-9,12,18H,4-5H2,1-3H3/b7-6+
InChIKeyMGNPZAUKBKQYLG-VOTSOKGWSA-N
XLogP3.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 53.76
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 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol (CID 22287194) is 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol is CCC/C=C/c1ccc(C#CC(C)(C)O)c(F)c1.
What is the InChIKey of 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is MGNPZAUKBKQYLG-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19FO/c1-4-5-6-7-13-8-9-14(15(17)12-13)10-11-16(2,3)18/h6-9,12,18H,4-5H2,1-3H3/b7-6+.
What are the key properties of 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 246.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[(E)-pent-1-enyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 22287194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).