1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane

C56H114O14 — CID 166562519

IUPAC1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
SMILESCC(C)CCOCCOCCOCC(CCOCCOCCC(C)C)(COCCOCCC(C)C)COCC(CCOCCOCCC(C)C)(COCCOCCC(C)C)COCCOCCC(C)C
InChIInChI=1S/C56H114O14/c1-49(2)13-21-57-29-32-63-27-19-55(43-66-39-35-60-24-16-52(7)8,44-67-40-36-61-25-17-53(9)10)47-70-48-56(45-68-41-37-62-26-18-54(11)12,20-28-64-33-30-58-22-14-50(3)4)46-69-42-38-65-34-31-59-23-15-51(5)6/h49-54H,13-48H2,1-12H3
InChIKeyIEKYPTAGTOZYMG-UHFFFAOYSA-N
MW1011.51 g/mol
LogP10.25
Rot. Bonds57

About 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane

1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane (PubChem CID 166562519) has the molecular formula C56H114O14 and a molecular weight of 1011.51 g/mol. Its IUPAC name is 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane.

Molecular Properties

Compound Name1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
PubChem CID166562519
Molecular FormulaC56H114O14
Molecular Weight1011.51 g/mol
Exact Mass1010.82
IUPAC Name1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
SMILESCC(C)CCOCCOCCOCC(CCOCCOCCC(C)C)(COCCOCCC(C)C)COCC(CCOCCOCCC(C)C)(COCCOCCC(C)C)COCCOCCC(C)C
InChIInChI=1S/C56H114O14/c1-49(2)13-21-57-29-32-63-27-19-55(43-66-39-35-60-24-16-52(7)8,44-67-40-36-61-25-17-53(9)10)47-70-48-56(45-68-41-37-62-26-18-54(11)12,20-28-64-33-30-58-22-14-50(3)4)46-69-42-38-65-34-31-59-23-15-51(5)6/h49-54H,13-48H2,1-12H3
InChIKeyIEKYPTAGTOZYMG-UHFFFAOYSA-N
XLogP10.25
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds57
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.51
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane with MolForge

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Related Compounds

3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]butane
CID 171600515
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
3-methyl-1-(3-methylbutoxy)butane;molecular iodine
CID 131712143
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
2-methyl-1-(3-methylbutoxy)propan-2-amine
CID 64537569
ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663
1-chloro-2,2-dimethyl-4-(3-methylbutoxy)butane
CID 66060403
2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride
CID 65005057
2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol
CID 106508329
2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium
CID 142623254
2-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 6428229

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane?
The IUPAC name of 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane (CID 166562519) is 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane.
What is the SMILES notation for 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane?
The canonical SMILES for 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane is CC(C)CCOCCOCCOCC(CCOCCOCCC(C)C)(COCCOCCC(C)C)COCC(CCOCCOCCC(C)C)(COCCOCCC(C)C)COCCOCCC(C)C.
What is the InChIKey of 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane?
The InChIKey is IEKYPTAGTOZYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H114O14/c1-49(2)13-21-57-29-32-63-27-19-55(43-66-39-35-60-24-16-52(7)8,44-67-40-36-61-25-17-53(9)10)47-70-48-56(45-68-41-37-62-26-18-54(11)12,20-28-64-33-30-58-22-14-50(3)4)46-69-42-38-65-34-31-59-23-15-51(5)6/h49-54H,13-48H2,1-12H3.
What are the key properties of 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane?
1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane has a molecular weight of 1011.51 g/mol, XLogP of 10.25, 57 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane is sourced from PubChem (CID 166562519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).