4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane

C53H106Br2O2 — CID 118698922

IUPAC4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane
SMILESCC(CCBr)C(CCCCOCCCC(C(CCBr)C(CCCOCCCCCC(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C
InChIInChI=1S/C53H106Br2O2/c1-41(32-35-54)43(51(16,17)47(5,6)7)29-23-26-38-57-40-28-31-45(53(20,21)49(11,12)13)42(33-36-55)44(52(18,19)48(8,9)10)30-27-39-56-37-25-22-24-34-50(14,15)46(2,3)4/h41-45H,22-40H2,1-21H3
InChIKeyRKXNDHDIJUJQKT-UHFFFAOYSA-N
MW935.24 g/mol
LogP18.27
Rot. Bonds29

About 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane

4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane (PubChem CID 118698922) has the molecular formula C53H106Br2O2 and a molecular weight of 935.24 g/mol. Its IUPAC name is 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane.

Molecular Properties

Compound Name4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane
PubChem CID118698922
Molecular FormulaC53H106Br2O2
Molecular Weight935.24 g/mol
Exact Mass932.66
IUPAC Name4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane
SMILESCC(CCBr)C(CCCCOCCCC(C(CCBr)C(CCCOCCCCCC(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C
InChIInChI=1S/C53H106Br2O2/c1-41(32-35-54)43(51(16,17)47(5,6)7)29-23-26-38-57-40-28-31-45(53(20,21)49(11,12)13)42(33-36-55)44(52(18,19)48(8,9)10)30-27-39-56-37-25-22-24-34-50(14,15)46(2,3)4/h41-45H,22-40H2,1-21H3
InChIKeyRKXNDHDIJUJQKT-UHFFFAOYSA-N
XLogP18.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.24
LogP ≤ 518.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane?
The IUPAC name of 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane (CID 118698922) is 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane.
What is the SMILES notation for 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane?
The canonical SMILES for 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane is CC(CCBr)C(CCCCOCCCC(C(CCBr)C(CCCOCCCCCC(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C)C(C)(C)C(C)(C)C.
What is the InChIKey of 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane?
The InChIKey is RKXNDHDIJUJQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H106Br2O2/c1-41(32-35-54)43(51(16,17)47(5,6)7)29-23-26-38-57-40-28-31-45(53(20,21)49(11,12)13)42(33-36-55)44(52(18,19)48(8,9)10)30-27-39-56-37-25-22-24-34-50(14,15)46(2,3)4/h41-45H,22-40H2,1-21H3.
What are the key properties of 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane?
4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane has a molecular weight of 935.24 g/mol, XLogP of 18.27, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-bromobutan-2-yl)-6,6,7,7-tetramethyloctoxy]propyl]-5-(2-bromoethyl)-2,2,3,3,7,7,8,8-octamethyl-6-[3-(6,6,7,7-tetramethyloctoxy)propyl]nonane is sourced from PubChem (CID 118698922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).