[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate

C28H43F5O6 — CID 59310433

IUPAC[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)OC(C2CCCCC2)OC(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C28H43F5O6/c1-17(2)21-13-12-19(5)14-22(21)36-16-37-27(28(31,32)33)26(29,30)25(6,15-35-23(34)18(3)4)38-24(39-27)20-10-8-7-9-11-20/h17,19-22,24H,3,7-16H2,1-2,4-6H3
InChIKeyIADASWGAEDZIQH-UHFFFAOYSA-N
MW570.64 g/mol
LogP7.16
Rot. Bonds9

About [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate

[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 59310433) has the molecular formula C28H43F5O6 and a molecular weight of 570.64 g/mol. Its IUPAC name is [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
PubChem CID59310433
Molecular FormulaC28H43F5O6
Molecular Weight570.64 g/mol
Exact Mass570.30
IUPAC Name[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)OC(C2CCCCC2)OC(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C1(F)F
InChIInChI=1S/C28H43F5O6/c1-17(2)21-13-12-19(5)14-22(21)36-16-37-27(28(31,32)33)26(29,30)25(6,15-35-23(34)18(3)4)38-24(39-27)20-10-8-7-9-11-20/h17,19-22,24H,3,7-16H2,1-2,4-6H3
InChIKeyIADASWGAEDZIQH-UHFFFAOYSA-N
XLogP7.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-(1-adamantyl)-5,5-difluoro-6-[1-(2-methoxyethoxy)ethoxy]-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-fluoroprop-2-enoate;[6-(2-adamantyloxymethoxy)-2-tert-butyl-5,5-difluoro-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl prop-2-enoate;[cyclohexyl-[5,5-difluoro-6-(1-methoxypropoxy)-4-methyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl] 2-fluoroprop-2-enoate;[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl prop-2-enoate;[6-(1-cyclohexyloxyethoxy)-5,5-difluoro-2,4-dimethyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-(trifluoromethyl)prop-2-enoate;[5,5-difluoro-6-(1-methoxy-2-methylpropoxy)-2,2,4-trimethyl-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl prop-2-enoate
CID 158364814
(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate
CID 58937638
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 58455265
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 143971669
[4-acetyloxy-3,3-difluoro-4-methyl-5-(2-methylprop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolan-2-yl] cyclohexanecarboxylate
CID 59310349
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 11779730
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane
CID 58761463

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate (CID 59310433) is [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(C)OC(C2CCCCC2)OC(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C1(F)F.
What is the InChIKey of [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate?
The InChIKey is IADASWGAEDZIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43F5O6/c1-17(2)21-13-12-19(5)14-22(21)36-16-37-27(28(31,32)33)26(29,30)25(6,15-35-23(34)18(3)4)38-24(39-27)20-10-8-7-9-11-20/h17,19-22,24H,3,7-16H2,1-2,4-6H3.
What are the key properties of [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate?
[2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 570.64 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-5,5-difluoro-4-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]-6-(trifluoromethyl)-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59310433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).