6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene

C16H23FO — CID 91554669

IUPAC6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
SMILESC=C=C(C=CC(=CC)OCC(C)(F)C=C)C(C)C
InChIInChI=1S/C16H23FO/c1-7-14(13(4)5)10-11-15(8-2)18-12-16(6,17)9-3/h8-11,13H,1,3,12H2,2,4-6H3
InChIKeyDBLHGXJQHZAZMT-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.74
Rot. Bonds7

About 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene

6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene (PubChem CID 91554669) has the molecular formula C16H23FO and a molecular weight of 250.36 g/mol. Its IUPAC name is 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene.

Molecular Properties

Compound Name6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
PubChem CID91554669
Molecular FormulaC16H23FO
Molecular Weight250.36 g/mol
Exact Mass250.17
IUPAC Name6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
SMILESC=C=C(C=CC(=CC)OCC(C)(F)C=C)C(C)C
InChIInChI=1S/C16H23FO/c1-7-14(13(4)5)10-11-15(8-2)18-12-16(6,17)9-3/h8-11,13H,1,3,12H2,2,4-6H3
InChIKeyDBLHGXJQHZAZMT-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-Fluoro-2-methoxy-6-methylcyclohexa-1,3-diene
CID 67557170
2-Ethoxy-3-fluoro-5-methylcyclohexa-1,3-diene
CID 68261098
(3E)-4-fluoro-2,6-dimethyl-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 88053607
2-(2-Fluoroethoxy)-5-methylcyclohexa-1,3-diene
CID 88574758
(2E,4Z)-3-[(2R)-2-fluoro-2-methylbutoxy]-6,7-dimethylocta-2,4-diene
CID 88998018
(2E,4E,6E,8Z,11E,13Z)-5-ethyl-11-fluoro-4-methoxy-8-prop-2-enylidene-13-propylhexadeca-2,4,6,11,13-pentaene
CID 89146626
5-ethenyl-6-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247343
(2Z,4E,6E)-5-(1-fluoro-2-methylpropoxy)-9-methyldeca-2,4,6-triene
CID 89312914
(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene
CID 89318766
8-fluoro-5-methyl-3,5-dihydro-2H-chromene
CID 90092815
2-Propoxy-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 90696568
3-(2,2-Difluorobutoxy)-7-methyl-6-methylideneocta-2,4-diene
CID 91231528

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene?
The IUPAC name of 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene (CID 91554669) is 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene.
What is the SMILES notation for 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene?
The canonical SMILES for 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene is C=C=C(C=CC(=CC)OCC(C)(F)C=C)C(C)C.
What is the InChIKey of 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene?
The InChIKey is DBLHGXJQHZAZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO/c1-7-14(13(4)5)10-11-15(8-2)18-12-16(6,17)9-3/h8-11,13H,1,3,12H2,2,4-6H3.
What are the key properties of 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene?
6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene has a molecular weight of 250.36 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene is sourced from PubChem (CID 91554669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).