11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane

C36H73BrO — CID 150049156

IUPAC11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane
SMILESCCCCCCCCCCC(CCCCCCCCCC)(C(CCCCCCCC)OCCBr)C(C)(C)C
InChIInChI=1S/C36H73BrO/c1-7-10-13-16-19-21-24-27-30-36(35(4,5)6,31-28-25-22-20-17-14-11-8-2)34(38-33-32-37)29-26-23-18-15-12-9-3/h34H,7-33H2,1-6H3
InChIKeyDKXYYHNRZRWAHK-UHFFFAOYSA-N
MW601.88 g/mol
LogP13.61
Rot. Bonds29

About 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane

11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane (PubChem CID 150049156) has the molecular formula C36H73BrO and a molecular weight of 601.88 g/mol. Its IUPAC name is 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane.

Molecular Properties

Compound Name11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane
PubChem CID150049156
Molecular FormulaC36H73BrO
Molecular Weight601.88 g/mol
Exact Mass600.48
IUPAC Name11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane
SMILESCCCCCCCCCCC(CCCCCCCCCC)(C(CCCCCCCC)OCCBr)C(C)(C)C
InChIInChI=1S/C36H73BrO/c1-7-10-13-16-19-21-24-27-30-36(35(4,5)6,31-28-25-22-20-17-14-11-8-2)34(38-33-32-37)29-26-23-18-15-12-9-3/h34H,7-33H2,1-6H3
InChIKeyDKXYYHNRZRWAHK-UHFFFAOYSA-N
XLogP13.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane?
The IUPAC name of 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane (CID 150049156) is 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane.
What is the SMILES notation for 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane?
The canonical SMILES for 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane is CCCCCCCCCCC(CCCCCCCCCC)(C(CCCCCCCC)OCCBr)C(C)(C)C.
What is the InChIKey of 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane?
The InChIKey is DKXYYHNRZRWAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73BrO/c1-7-10-13-16-19-21-24-27-30-36(35(4,5)6,31-28-25-22-20-17-14-11-8-2)34(38-33-32-37)29-26-23-18-15-12-9-3/h34H,7-33H2,1-6H3.
What are the key properties of 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane?
11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane has a molecular weight of 601.88 g/mol, XLogP of 13.61, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-(2-bromoethoxy)nonyl]-11-tert-butylhenicosane is sourced from PubChem (CID 150049156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).