(3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene

C19H35FO — CID 166922354

IUPAC(3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene
SMILESC=C/C(=C/C(CC(C)OCC(F)(CC)CC)C(C)C)CC
InChIInChI=1S/C19H35FO/c1-8-17(9-2)13-18(15(5)6)12-16(7)21-14-19(20,10-3)11-4/h8,13,15-16,18H,1,9-12,14H2,2-7H3/b17-13-
InChIKeyNRFHXEZPINZEEJ-LGMDPLHJSA-N
MW298.49 g/mol
LogP6.10
Rot. Bonds11

About (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene

(3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene (PubChem CID 166922354) has the molecular formula C19H35FO and a molecular weight of 298.49 g/mol. Its IUPAC name is (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene
PubChem CID166922354
Molecular FormulaC19H35FO
Molecular Weight298.49 g/mol
Exact Mass298.27
IUPAC Name(3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene
SMILESC=C/C(=C/C(CC(C)OCC(F)(CC)CC)C(C)C)CC
InChIInChI=1S/C19H35FO/c1-8-17(9-2)13-18(15(5)6)12-16(7)21-14-19(20,10-3)11-4/h8,13,15-16,18H,1,9-12,14H2,2-7H3/b17-13-
InChIKeyNRFHXEZPINZEEJ-LGMDPLHJSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene?
The IUPAC name of (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene (CID 166922354) is (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene.
What is the SMILES notation for (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene?
The canonical SMILES for (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene is C=C/C(=C/C(CC(C)OCC(F)(CC)CC)C(C)C)CC.
What is the InChIKey of (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene?
The InChIKey is NRFHXEZPINZEEJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H35FO/c1-8-17(9-2)13-18(15(5)6)12-16(7)21-14-19(20,10-3)11-4/h8,13,15-16,18H,1,9-12,14H2,2-7H3/b17-13-.
What are the key properties of (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene?
(3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene has a molecular weight of 298.49 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethyl-7-(2-ethyl-2-fluorobutoxy)-5-propan-2-ylocta-1,3-diene is sourced from PubChem (CID 166922354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).