13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane

C42H84Br2O3 — CID 176549097

IUPAC13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane
SMILESCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)Br)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)Br)OCCC
InChIInChI=1S/C42H84Br2O3/c1-13-21-45-41(19-15-17-31(3)23-33(5)25-35(7)27-37(9)29-39(11)43)47-42(46-22-14-2)20-16-18-32(4)24-34(6)26-36(8)28-38(10)30-40(12)44/h31-42H,13-30H2,1-12H3
InChIKeyMWDGAOGPKBTGGN-UHFFFAOYSA-N
MW796.94 g/mol
LogP14.63
Rot. Bonds32

About 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane

13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane (PubChem CID 176549097) has the molecular formula C42H84Br2O3 and a molecular weight of 796.94 g/mol. Its IUPAC name is 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane.

Molecular Properties

Compound Name13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane
PubChem CID176549097
Molecular FormulaC42H84Br2O3
Molecular Weight796.94 g/mol
Exact Mass794.48
IUPAC Name13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane
SMILESCCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)Br)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)Br)OCCC
InChIInChI=1S/C42H84Br2O3/c1-13-21-45-41(19-15-17-31(3)23-33(5)25-35(7)27-37(9)29-39(11)43)47-42(46-22-14-2)20-16-18-32(4)24-34(6)26-36(8)28-38(10)30-40(12)44/h31-42H,13-30H2,1-12H3
InChIKeyMWDGAOGPKBTGGN-UHFFFAOYSA-N
XLogP14.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.94
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 176549199
1-butoxy-1-(1-butoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
CID 176549090
20-iodo-1-(20-iodo-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosoxy)-5,7,9,11,13,15,17-heptamethyl-1-pentoxyicosane
CID 176549096
1-decoxy-1-(1-decoxy-20-iodo-5,7,9,11,13,15,17-heptamethylicosoxy)-20-iodo-5,7,9,11,13,15,17-heptamethylicosane
CID 176549206
18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol
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9-iodo-1-(9-iodo-5,7-dimethyl-1-nonoxydecoxy)-5,7-dimethyl-1-nonoxydecane
CID 176549055
15-iodo-1-(15-iodo-5,7,9,11,13-pentamethyl-1-nonoxyhexadecoxy)-5,7,9,11,13-pentamethyl-1-nonoxyhexadecane
CID 176549135
20-heptoxy-20-(1-heptoxy-19-hydroxy-5,7,9,11,13,15,17-heptamethylicosoxy)-4,6,8,10,12,14,16-heptamethylicosan-2-ol
CID 176549186
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CID 176548986
2-bromo-4-methylundecane
CID 64721914
4-bromo-2-methyl-1-propoxypentane
CID 79569585
[20-bromo-1-(20-bromo-5,7,9,11,13,15,17-heptamethyl-1-phenylmethoxyicosoxy)-5,7,9,11,13,15,17-heptamethylicosoxy]methylbenzene
CID 176549085

Frequently Asked Questions

What is the IUPAC name of 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane?
The IUPAC name of 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane (CID 176549097) is 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane.
What is the SMILES notation for 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane?
The canonical SMILES for 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane is CCCOC(CCCC(C)CC(C)CC(C)CC(C)CC(C)Br)OC(CCCC(C)CC(C)CC(C)CC(C)CC(C)Br)OCCC.
What is the InChIKey of 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane?
The InChIKey is MWDGAOGPKBTGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84Br2O3/c1-13-21-45-41(19-15-17-31(3)23-33(5)25-35(7)27-37(9)29-39(11)43)47-42(46-22-14-2)20-16-18-32(4)24-34(6)26-36(8)28-38(10)30-40(12)44/h31-42H,13-30H2,1-12H3.
What are the key properties of 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane?
13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane has a molecular weight of 796.94 g/mol, XLogP of 14.63, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane is sourced from PubChem (CID 176549097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).