(3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene

C10H15FO — CID 142047068

IUPAC(3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C=C(F)\C(=C/C)OCC
InChIInChI=1S/C10H15FO/c1-5-10(12-6-2)9(11)7-8(3)4/h5,7H,3,6H2,1-2,4H3/b9-7+,10-5+
InChIKeyRMTUOPMVGVHXAP-JCVPOOLXSA-N
MW170.23 g/mol
LogP3.36
Rot. Bonds4

About (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene

(3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene (PubChem CID 142047068) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene
PubChem CID142047068
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name(3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C=C(F)\C(=C/C)OCC
InChIInChI=1S/C10H15FO/c1-5-10(12-6-2)9(11)7-8(3)4/h5,7H,3,6H2,1-2,4H3/b9-7+,10-5+
InChIKeyRMTUOPMVGVHXAP-JCVPOOLXSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 53.36
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 (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene (CID 142047068) is (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene is C=C(C)/C=C(F)\C(=C/C)OCC.
What is the InChIKey of (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene?
The InChIKey is RMTUOPMVGVHXAP-JCVPOOLXSA-N. The full InChI is InChI=1S/C10H15FO/c1-5-10(12-6-2)9(11)7-8(3)4/h5,7H,3,6H2,1-2,4H3/b9-7+,10-5+.
What are the key properties of (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene?
(3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene has a molecular weight of 170.23 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-ethoxy-4-fluoro-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 142047068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).