3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene

C14H23FO — CID 90803999

IUPAC3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene
SMILESC=CC(=CC=C(C)OCC(C)(F)CC)CC
InChIInChI=1S/C14H23FO/c1-6-13(7-2)10-9-12(4)16-11-14(5,15)8-3/h6,9-10H,1,7-8,11H2,2-5H3
InChIKeyYSXSMEGHARUCRJ-UHFFFAOYSA-N
MW226.33 g/mol
LogP4.57
Rot. Bonds7

About 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene

3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene (PubChem CID 90803999) has the molecular formula C14H23FO and a molecular weight of 226.33 g/mol. Its IUPAC name is 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Name3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene
PubChem CID90803999
Molecular FormulaC14H23FO
Molecular Weight226.33 g/mol
Exact Mass226.17
IUPAC Name3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene
SMILESC=CC(=CC=C(C)OCC(C)(F)CC)CC
InChIInChI=1S/C14H23FO/c1-6-13(7-2)10-9-12(4)16-11-14(5,15)8-3/h6,9-10H,1,7-8,11H2,2-5H3
InChIKeyYSXSMEGHARUCRJ-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 54.57
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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Related Compounds

(5R)-2-fluoro-1-methoxy-5-methylcyclohexa-1,3-diene
CID 66580607
3-Ethyl-2-fluoro-1-methoxy-5,6-dimethylcyclohexa-1,3-diene
CID 68381402
4-Fluoro-1-methoxy-2,6-dimethylcyclohexa-1,3-diene
CID 70331713
6-(fluoromethyl)-5-[(E)-2-fluoro-3-methylbut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 71070305
5-[(E)-2-fluoroethenyl]-6-(1-fluoropropyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070306
5-[(E)-2-fluorobut-1-enyl]-6-(fluoromethyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070308
5-[(E)-2-fluorobut-1-enyl]-6-(1-fluoroethyl)-3-methyl-3,4-dihydro-2H-pyran
CID 71070349
(2E,4Z)-3-[(2R)-2-fluoro-2-methylbutoxy]-6,7-dimethylocta-2,4-diene
CID 88998018
5-[(E)-2-fluoroprop-1-enyl]-3-methyl-6-propyl-3,4-dihydro-2H-pyran
CID 89247335
5-ethenyl-6-(3-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-2H-pyran
CID 89247355
6-ethyl-5-[(E)-2-fluorobut-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247358
5-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]-3,6-dimethyl-3,4-dihydro-2H-pyran
CID 89247369

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene?
The IUPAC name of 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene (CID 90803999) is 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene.
What is the SMILES notation for 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene?
The canonical SMILES for 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene is C=CC(=CC=C(C)OCC(C)(F)CC)CC.
What is the InChIKey of 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene?
The InChIKey is YSXSMEGHARUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO/c1-6-13(7-2)10-9-12(4)16-11-14(5,15)8-3/h6,9-10H,1,7-8,11H2,2-5H3.
What are the key properties of 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene?
3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene has a molecular weight of 226.33 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene is sourced from PubChem (CID 90803999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).