(3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene

C12H17FO — CID 143539597

IUPAC(3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene
SMILESC=C/C(F)=C\C=C(/C)CC(=C)COC
InChIInChI=1S/C12H17FO/c1-5-12(13)7-6-10(2)8-11(3)9-14-4/h5-7H,1,3,8-9H2,2,4H3/b10-6+,12-7+
InChIKeyCSOZHQOWTWIDLC-QXZILWSFSA-N
MW196.26 g/mol
LogP3.56
Rot. Bonds6

About (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene

(3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene (PubChem CID 143539597) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene.

Molecular Properties

Compound Name(3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene
PubChem CID143539597
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name(3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene
SMILESC=C/C(F)=C\C=C(/C)CC(=C)COC
InChIInChI=1S/C12H17FO/c1-5-12(13)7-6-10(2)8-11(3)9-14-4/h5-7H,1,3,8-9H2,2,4H3/b10-6+,12-7+
InChIKeyCSOZHQOWTWIDLC-QXZILWSFSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene?
The IUPAC name of (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene (CID 143539597) is (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene.
What is the SMILES notation for (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene?
The canonical SMILES for (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene is C=C/C(F)=C\C=C(/C)CC(=C)COC.
What is the InChIKey of (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene?
The InChIKey is CSOZHQOWTWIDLC-QXZILWSFSA-N. The full InChI is InChI=1S/C12H17FO/c1-5-12(13)7-6-10(2)8-11(3)9-14-4/h5-7H,1,3,8-9H2,2,4H3/b10-6+,12-7+.
What are the key properties of (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene?
(3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene has a molecular weight of 196.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene is sourced from PubChem (CID 143539597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).