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

C34H56F6O4Si — CID 91567144

IUPAC1-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
SMILESCCC(C)(C)C(=O)OC[Si](C)(C)C.CCC(C)c1ccc(C(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H34F6O2.C10H22O2Si/c1-6-17(5)18-8-10-19(11-9-18)22(23(25,26)27,24(28,29)30)32-14-31-21-13-16(4)7-12-20(21)15(2)3;1-7-10(2,3)9(11)12-8-13(4,5)6/h8-11,15-17,20-21H,6-7,12-14H2,1-5H3;7-8H2,1-6H3
InChIKeyRXDPYARXUUFWLP-UHFFFAOYSA-N
MW670.89 g/mol
LogP10.81
Rot. Bonds12

About 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

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 (PubChem CID 91567144) has the molecular formula C34H56F6O4Si and a molecular weight of 670.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID91567144
Molecular FormulaC34H56F6O4Si
Molecular Weight670.89 g/mol
Exact Mass670.39
IUPAC Name1-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
SMILESCCC(C)(C)C(=O)OC[Si](C)(C)C.CCC(C)c1ccc(C(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H34F6O2.C10H22O2Si/c1-6-17(5)18-8-10-19(11-9-18)22(23(25,26)27,24(28,29)30)32-14-31-21-13-16(4)7-12-20(21)15(2)3;1-7-10(2,3)9(11)12-8-13(4,5)6/h8-11,15-17,20-21H,6-7,12-14H2,1-5H3;7-8H2,1-6H3
InChIKeyRXDPYARXUUFWLP-UHFFFAOYSA-N
XLogP10.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.89
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OC[Si](C)(C)C.CCC(C)c1ccc(C(OCOC2CC(C)CCC2C(C)C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is RXDPYARXUUFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F6O2.C10H22O2Si/c1-6-17(5)18-8-10-19(11-9-18)22(23(25,26)27,24(28,29)30)32-14-31-21-13-16(4)7-12-20(21)15(2)3;1-7-10(2,3)9(11)12-8-13(4,5)6/h8-11,15-17,20-21H,6-7,12-14H2,1-5H3;7-8H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 670.89 g/mol, XLogP of 10.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91567144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).