1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene

C12H19FO — CID 123438716

IUPAC1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene
SMILESCCC(C)=C(C=CC=CF)OC(C)C
InChIInChI=1S/C12H19FO/c1-5-11(4)12(14-10(2)3)8-6-7-9-13/h6-10H,5H2,1-4H3
InChIKeyOJQVWKLCAZEURY-UHFFFAOYSA-N
MW198.28 g/mol
LogP4.13
Rot. Bonds5

About 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene

1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene (PubChem CID 123438716) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene.

Molecular Properties

Compound Name1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene
PubChem CID123438716
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene
SMILESCCC(C)=C(C=CC=CF)OC(C)C
InChIInChI=1S/C12H19FO/c1-5-11(4)12(14-10(2)3)8-6-7-9-13/h6-10H,5H2,1-4H3
InChIKeyOJQVWKLCAZEURY-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene?
The IUPAC name of 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene (CID 123438716) is 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene.
What is the SMILES notation for 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene?
The canonical SMILES for 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene is CCC(C)=C(C=CC=CF)OC(C)C.
What is the InChIKey of 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene?
The InChIKey is OJQVWKLCAZEURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-5-11(4)12(14-10(2)3)8-6-7-9-13/h6-10H,5H2,1-4H3.
What are the key properties of 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene?
1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene has a molecular weight of 198.28 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene is sourced from PubChem (CID 123438716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).