ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate

C20H37BrO5 — CID 145082384

IUPACethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)CCCCOCCOC(=O)C(C)(C)CCCCBr
InChIInChI=1S/C20H37BrO5/c1-6-25-17(22)19(2,3)12-8-10-14-24-15-16-26-18(23)20(4,5)11-7-9-13-21/h6-16H2,1-5H3
InChIKeyXGMOPEHBMXDQHQ-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.90
Rot. Bonds15

About ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate

ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate (PubChem CID 145082384) has the molecular formula C20H37BrO5 and a molecular weight of 437.42 g/mol. Its IUPAC name is ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
PubChem CID145082384
Molecular FormulaC20H37BrO5
Molecular Weight437.42 g/mol
Exact Mass436.18
IUPAC Nameethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
SMILESCCOC(=O)C(C)(C)CCCCOCCOC(=O)C(C)(C)CCCCBr
InChIInChI=1S/C20H37BrO5/c1-6-25-17(22)19(2,3)12-8-10-14-24-15-16-26-18(23)20(4,5)11-7-9-13-21/h6-16H2,1-5H3
InChIKeyXGMOPEHBMXDQHQ-UHFFFAOYSA-N
XLogP4.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate with MolForge

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Related Compounds

1-(4-bromobutoxy)pentane;1-chloro-4-(4-chlorobutoxy)butane;ethyl 2,2-dimethyl-6-pentoxyhexanoate;ethyl 6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoate;ethyl 2-methylpropanoate
CID 158891843
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
CID 137370383
2-[2-(2,2,6,6-tetramethyl-7-oxooctanoyl)oxyethoxy]ethyl 2,2,6,6-tetramethyl-7-oxooctanoate
CID 118372684
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
ethyl 6-bromo-2,2-difluorohexanoate
CID 71371141
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
[3-carboxy-2-[6-(6-ethoxy-5,5-dimethyl-6-oxohexoxy)-2,2-dimethylhexanoyl]oxypropyl]-trimethylazanium
CID 24962981
ethyl 6-[2-(bromomethyl)phenoxy]-2,2-dimethylhexanoate
CID 121269614

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate?
The IUPAC name of ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate (CID 145082384) is ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate.
What is the SMILES notation for ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate?
The canonical SMILES for ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate is CCOC(=O)C(C)(C)CCCCOCCOC(=O)C(C)(C)CCCCBr.
What is the InChIKey of ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate?
The InChIKey is XGMOPEHBMXDQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37BrO5/c1-6-25-17(22)19(2,3)12-8-10-14-24-15-16-26-18(23)20(4,5)11-7-9-13-21/h6-16H2,1-5H3.
What are the key properties of ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate?
ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate has a molecular weight of 437.42 g/mol, XLogP of 4.90, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate is sourced from PubChem (CID 145082384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).