(3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene

C12H19FO — CID 142206939

IUPAC(3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C(F)=C(/C)OCCCC
InChIInChI=1S/C12H19FO/c1-5-7-8-14-11(4)12(13)9-10(3)6-2/h6,9H,2,5,7-8H2,1,3-4H3/b10-9-,12-11-
InChIKeyCJQRJJSSXXNELQ-BASFJDSNSA-N
MW198.28 g/mol
LogP4.14
Rot. Bonds6

About (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene

(3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene (PubChem CID 142206939) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene
PubChem CID142206939
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name(3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C(F)=C(/C)OCCCC
InChIInChI=1S/C12H19FO/c1-5-7-8-14-11(4)12(13)9-10(3)6-2/h6,9H,2,5,7-8H2,1,3-4H3/b10-9-,12-11-
InChIKeyCJQRJJSSXXNELQ-BASFJDSNSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene (CID 142206939) is (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene is C=C/C(C)=C\C(F)=C(/C)OCCCC.
What is the InChIKey of (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene?
The InChIKey is CJQRJJSSXXNELQ-BASFJDSNSA-N. The full InChI is InChI=1S/C12H19FO/c1-5-7-8-14-11(4)12(13)9-10(3)6-2/h6,9H,2,5,7-8H2,1,3-4H3/b10-9-,12-11-.
What are the key properties of (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene?
(3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene has a molecular weight of 198.28 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-6-butoxy-5-fluoro-3-methylhepta-1,3,5-triene is sourced from PubChem (CID 142206939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).