[(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene

C17H23F3O2 — CID 102104350

IUPAC[(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene
SMILESCCCCC(/C=C/[C@H](OCOC)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-3-4-10-15(17(18,19)20)11-12-16(22-13-21-2)14-8-6-5-7-9-14/h5-9,11-12,15-16H,3-4,10,13H2,1-2H3/b12-11+/t15?,16-/m0/s1
InChIKeyMMXAQONFNSMGSW-DXMKLJGBSA-N
MW316.36 g/mol
LogP5.27
Rot. Bonds9

About [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene

[(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene (PubChem CID 102104350) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene.

Molecular Properties

Compound Name[(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene
PubChem CID102104350
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name[(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene
SMILESCCCCC(/C=C/[C@H](OCOC)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-3-4-10-15(17(18,19)20)11-12-16(22-13-21-2)14-8-6-5-7-9-14/h5-9,11-12,15-16H,3-4,10,13H2,1-2H3/b12-11+/t15?,16-/m0/s1
InChIKeyMMXAQONFNSMGSW-DXMKLJGBSA-N
XLogP5.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2E)-1-(methoxymethoxy)penta-2,4-dienyl]benzene
CID 100919694
[(E)-5-(trifluoromethyl)non-3-enoxy]methylbenzene
CID 15311806
[(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate
CID 102104348
1-(2-methoxyethoxy)pentylbenzene
CID 10977044
[(E)-8-phenyldodec-6-en-5-yl]benzene
CID 14267465
[(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene
CID 139263522
(E)-6-(trifluoromethyl)dec-4-ene
CID 101032787
1-phenylpentyl formate
CID 54289292
1-(1-phenylpentoxy)prop-2-enylbenzene
CID 173002800
N-(2,2,2-trifluoro-1-phenylethyl)octan-4-amine
CID 106024462
oct-2-en-4-ylbenzene
CID 73177891
2,2-dimethyl-3-phenylheptanal
CID 174996144

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene?
The IUPAC name of [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene (CID 102104350) is [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene.
What is the SMILES notation for [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene?
The canonical SMILES for [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene is CCCCC(/C=C/[C@H](OCOC)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene?
The InChIKey is MMXAQONFNSMGSW-DXMKLJGBSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-3-4-10-15(17(18,19)20)11-12-16(22-13-21-2)14-8-6-5-7-9-14/h5-9,11-12,15-16H,3-4,10,13H2,1-2H3/b12-11+/t15?,16-/m0/s1.
What are the key properties of [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene?
[(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene has a molecular weight of 316.36 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene is sourced from PubChem (CID 102104350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).