bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane

C58H94O5Si — CID 54349252

IUPACbis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane
SMILESCC(C)OCCOC(C)C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC(C)c1ccc(O[Si](C)(C)C)cc1
InChIInChI=1S/C15H22O2.C13H22OSi.2C11H16.C8H18O2/c1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-6-11(2)12-7-9-13(10-8-12)14-15(3,4)5;2*1-4-10(3)11-7-5-9(2)6-8-11;1-7(2)9-5-6-10-8(3)4/h7-10,12,15H,3-6,11H2,1-2H3;7-11H,6H2,1-5H3;2*5-8,10H,4H2,1-3H3;7-8H,5-6H2,1-4H3
InChIKeyUENNKYQZOYANJV-UHFFFAOYSA-N
MW899.47 g/mol
LogP17.37
Rot. Bonds17

About bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane

bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane (PubChem CID 54349252) has the molecular formula C58H94O5Si and a molecular weight of 899.47 g/mol. Its IUPAC name is bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane.

Molecular Properties

Compound Namebis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane
PubChem CID54349252
Molecular FormulaC58H94O5Si
Molecular Weight899.47 g/mol
Exact Mass898.69
IUPAC Namebis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane
SMILESCC(C)OCCOC(C)C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC(C)c1ccc(O[Si](C)(C)C)cc1
InChIInChI=1S/C15H22O2.C13H22OSi.2C11H16.C8H18O2/c1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-6-11(2)12-7-9-13(10-8-12)14-15(3,4)5;2*1-4-10(3)11-7-5-9(2)6-8-11;1-7(2)9-5-6-10-8(3)4/h7-10,12,15H,3-6,11H2,1-2H3;7-11H,6H2,1-5H3;2*5-8,10H,4H2,1-3H3;7-8H,5-6H2,1-4H3
InChIKeyUENNKYQZOYANJV-UHFFFAOYSA-N
XLogP17.37
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.47
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane with MolForge

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Related Compounds

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
CID 90796647
2-[4-(4-methylphenyl)pentoxy]oxane
CID 13212687
1-[4-(oxan-2-yloxy)phenyl]ethanamine
CID 160804059
2-[4-(4,4-dimethylhexan-3-yl)phenoxy]oxane
CID 123479898
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
triethoxy-[4-(oxan-2-yloxy)phenyl]silane
CID 71105884
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
4-(oxan-2-yloxy)phenol
CID 11745519
CID 168763543
CID 168763543
ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate
CID 142103191
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283

Frequently Asked Questions

What is the IUPAC name of bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane?
The IUPAC name of bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane (CID 54349252) is bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane.
What is the SMILES notation for bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane?
The canonical SMILES for bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane is CC(C)OCCOC(C)C.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(OC2CCCCO2)cc1.CCC(C)c1ccc(O[Si](C)(C)C)cc1.
What is the InChIKey of bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane?
The InChIKey is UENNKYQZOYANJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C13H22OSi.2C11H16.C8H18O2/c1-3-12(2)13-7-9-14(10-8-13)17-15-6-4-5-11-16-15;1-6-11(2)12-7-9-13(10-8-12)14-15(3,4)5;2*1-4-10(3)11-7-5-9(2)6-8-11;1-7(2)9-5-6-10-8(3)4/h7-10,12,15H,3-6,11H2,1-2H3;7-11H,6H2,1-5H3;2*5-8,10H,4H2,1-3H3;7-8H,5-6H2,1-4H3.
What are the key properties of bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane?
bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane has a molecular weight of 899.47 g/mol, XLogP of 17.37, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butan-2-yl-4-methylbenzene);2-(4-butan-2-ylphenoxy)oxane;(4-butan-2-ylphenoxy)-trimethylsilane;2-(2-propan-2-yloxyethoxy)propane is sourced from PubChem (CID 54349252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).