(3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene

C12H17FO — CID 142089088

IUPAC(3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene
SMILESC=C(C)/C=C(/F)C(=C)OCC=C(C)C
InChIInChI=1S/C12H17FO/c1-9(2)6-7-14-11(5)12(13)8-10(3)4/h6,8H,3,5,7H2,1-2,4H3/b12-8+
InChIKeyJRZCKJLBUYBHEX-XYOKQWHBSA-N
MW196.26 g/mol
LogP3.91
Rot. Bonds5

About (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene

(3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene (PubChem CID 142089088) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene
PubChem CID142089088
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name(3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene
SMILESC=C(C)/C=C(/F)C(=C)OCC=C(C)C
InChIInChI=1S/C12H17FO/c1-9(2)6-7-14-11(5)12(13)8-10(3)4/h6,8H,3,5,7H2,1-2,4H3/b12-8+
InChIKeyJRZCKJLBUYBHEX-XYOKQWHBSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.91
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

2-Butoxy-4-ethyl-1,3-hexadiene
CID 14296314
(Z)-1-ethoxy-3-methylpent-2-ene
CID 14939545
(3E)-4-fluoro-2,6-dimethyl-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 88053607
(3Z)-3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
CID 88565170
(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
CID 89119646
(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
(3Z,5Z)-7-(1,1-difluoroethoxy)-4-ethylhepta-1,3,5-triene
CID 89381334
6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
(3E)-4-methyl-2-(2,2,2-trifluoroethoxy)octa-1,3-diene
CID 121464247
3,4-Difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
CID 123168046
4-Fluoro-2,6-dimethyl-5-(6-methylhepta-2,4,6-trien-3-yloxy)hepta-1,3,5-triene
CID 123173749

Frequently Asked Questions

What is the IUPAC name of (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene (CID 142089088) is (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene is C=C(C)/C=C(/F)C(=C)OCC=C(C)C.
What is the InChIKey of (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene?
The InChIKey is JRZCKJLBUYBHEX-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H17FO/c1-9(2)6-7-14-11(5)12(13)8-10(3)4/h6,8H,3,5,7H2,1-2,4H3/b12-8+.
What are the key properties of (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene?
(3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene has a molecular weight of 196.26 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-5-methyl-2-(3-methylbut-2-enoxy)hexa-1,3,5-triene is sourced from PubChem (CID 142089088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).