6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one

C34H42F6O10 — CID 158830995

IUPAC6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
SMILESCC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1.CC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1
InChIInChI=1S/2C17H21F3O5/c2*1-12(21)4-2-3-5-16-22-10-15(11-23-16)24-13-6-8-14(9-7-13)25-17(18,19)20/h2*6-9,15-16H,2-5,10-11H2,1H3
InChIKeyIXATXIPYDQXVNO-UHFFFAOYSA-N
MW724.69 g/mol
LogP7.71
Rot. Bonds16

About 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one

6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one (PubChem CID 158830995) has the molecular formula C34H42F6O10 and a molecular weight of 724.69 g/mol. Its IUPAC name is 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one.

Molecular Properties

Compound Name6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
PubChem CID158830995
Molecular FormulaC34H42F6O10
Molecular Weight724.69 g/mol
Exact Mass724.27
IUPAC Name6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
SMILESCC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1.CC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1
InChIInChI=1S/2C17H21F3O5/c2*1-12(21)4-2-3-5-16-22-10-15(11-23-16)24-13-6-8-14(9-7-13)25-17(18,19)20/h2*6-9,15-16H,2-5,10-11H2,1H3
InChIKeyIXATXIPYDQXVNO-UHFFFAOYSA-N
XLogP7.71
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.69
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate
CID 138971426
6-[5-[4-(Trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
CID 58369059
[2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-dioxan-5-yl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 122502345
[2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-dioxan-5-yl] 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 122503795
1-(2,2-Difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one
CID 158805936
1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 15122008
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate
CID 17758383
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[2,3,4-tris(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)butoxy]phenoxy]oxan-2-yl]methyl acetate
CID 17758736
1-[(3S,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)benzene
CID 102354928
1-[(3R,4S)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxy-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzene
CID 102354929
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-[(3R,4R)-3-(2-methoxyethoxymethoxy)hexadec-1-en-4-yl]oxybenzene
CID 102354930
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenoxy]oxan-2-yl]methyl acetate
CID 102476411

Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one?
The IUPAC name of 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one (CID 158830995) is 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one.
What is the SMILES notation for 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one?
The canonical SMILES for 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one is CC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1.CC(=O)CCCCC1OCC(Oc2ccc(OC(F)(F)F)cc2)CO1.
What is the InChIKey of 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one?
The InChIKey is IXATXIPYDQXVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21F3O5/c2*1-12(21)4-2-3-5-16-22-10-15(11-23-16)24-13-6-8-14(9-7-13)25-17(18,19)20/h2*6-9,15-16H,2-5,10-11H2,1H3.
What are the key properties of 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one?
6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one has a molecular weight of 724.69 g/mol, XLogP of 7.71, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one is sourced from PubChem (CID 158830995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).