(3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene

C12H17F3O — CID 122696450

IUPAC(3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene
SMILESC=C/C=C\C(=C)CCCCOCC(F)(F)F
InChIInChI=1S/C12H17F3O/c1-3-4-7-11(2)8-5-6-9-16-10-12(13,14)15/h3-4,7H,1-2,5-6,8-10H2/b7-4-
InChIKeyJSHNEZVHRIYIIL-DAXSKMNVSA-N
MW234.26 g/mol
LogP4.03
Rot. Bonds8

About (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene

(3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene (PubChem CID 122696450) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene.

Molecular Properties

Compound Name(3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene
PubChem CID122696450
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name(3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene
SMILESC=C/C=C\C(=C)CCCCOCC(F)(F)F
InChIInChI=1S/C12H17F3O/c1-3-4-7-11(2)8-5-6-9-16-10-12(13,14)15/h3-4,7H,1-2,5-6,8-10H2/b7-4-
InChIKeyJSHNEZVHRIYIIL-DAXSKMNVSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene?
The IUPAC name of (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene (CID 122696450) is (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene.
What is the SMILES notation for (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene?
The canonical SMILES for (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene is C=C/C=C\C(=C)CCCCOCC(F)(F)F.
What is the InChIKey of (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene?
The InChIKey is JSHNEZVHRIYIIL-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H17F3O/c1-3-4-7-11(2)8-5-6-9-16-10-12(13,14)15/h3-4,7H,1-2,5-6,8-10H2/b7-4-.
What are the key properties of (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene?
(3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene has a molecular weight of 234.26 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methylidene-9-(2,2,2-trifluoroethoxy)nona-1,3-diene is sourced from PubChem (CID 122696450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).