[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate

C28H40F12O4 — CID 58820944

IUPAC[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCCC(C(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H40F12O4/c1-6-17(5)22(41)44-24(27(35,36)37,28(38,39)40)19-9-7-8-18(13-19)23(25(29,30)31,26(32,33)34)43-14-42-21-12-16(4)10-11-20(21)15(2)3/h15-21H,6-14H2,1-5H3
InChIKeyRUVWFQWSHVQDIE-UHFFFAOYSA-N
MW668.60 g/mol
LogP9.56
Rot. Bonds10

About [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate

[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate (PubChem CID 58820944) has the molecular formula C28H40F12O4 and a molecular weight of 668.60 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
PubChem CID58820944
Molecular FormulaC28H40F12O4
Molecular Weight668.60 g/mol
Exact Mass668.27
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCCC(C(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H40F12O4/c1-6-17(5)22(41)44-24(27(35,36)37,28(38,39)40)19-9-7-8-18(13-19)23(25(29,30)31,26(32,33)34)43-14-42-21-12-16(4)10-11-20(21)15(2)3/h15-21H,6-14H2,1-5H3
InChIKeyRUVWFQWSHVQDIE-UHFFFAOYSA-N
XLogP9.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane
CID 58761463
(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
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-(propan-2-ylamino)butanamide
CID 63040968
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
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
8,9-dimethyl-4-[1,1,1-trifluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]tricyclo[5.2.1.02,6]decan-3-ol
CID 59856435
1-butan-2-yl-4-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]benzene;trimethylsilylmethyl 2,2-dimethylbutanoate
CID 91567144
(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate
CID 58363792
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate (CID 58820944) is [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C1CCCC(C(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate?
The InChIKey is RUVWFQWSHVQDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F12O4/c1-6-17(5)22(41)44-24(27(35,36)37,28(38,39)40)19-9-7-8-18(13-19)23(25(29,30)31,26(32,33)34)43-14-42-21-12-16(4)10-11-20(21)15(2)3/h15-21H,6-14H2,1-5H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate?
[1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate has a molecular weight of 668.60 g/mol, XLogP of 9.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 58820944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).