1-(7-bromo-1-octoxyheptoxy)octane

C23H47BrO2 — CID 146464261

IUPAC1-(7-bromo-1-octoxyheptoxy)octane
SMILESCCCCCCCCOC(CCCCCCBr)OCCCCCCCC
InChIInChI=1S/C23H47BrO2/c1-3-5-7-9-13-17-21-25-23(19-15-11-12-16-20-24)26-22-18-14-10-8-6-4-2/h23H,3-22H2,1-2H3
InChIKeyKJELUXJDJCCHKL-UHFFFAOYSA-N
MW435.53 g/mol
LogP8.41
Rot. Bonds22

About 1-(7-bromo-1-octoxyheptoxy)octane

1-(7-bromo-1-octoxyheptoxy)octane (PubChem CID 146464261) has the molecular formula C23H47BrO2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-(7-bromo-1-octoxyheptoxy)octane.

Molecular Properties

Compound Name1-(7-bromo-1-octoxyheptoxy)octane
PubChem CID146464261
Molecular FormulaC23H47BrO2
Molecular Weight435.53 g/mol
Exact Mass434.28
IUPAC Name1-(7-bromo-1-octoxyheptoxy)octane
SMILESCCCCCCCCOC(CCCCCCBr)OCCCCCCCC
InChIInChI=1S/C23H47BrO2/c1-3-5-7-9-13-17-21-25-23(19-15-11-12-16-20-24)26-22-18-14-10-8-6-4-2/h23H,3-22H2,1-2H3
InChIKeyKJELUXJDJCCHKL-UHFFFAOYSA-N
XLogP8.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 58.41
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10-bromo-1,1-di(nonoxy)decane
CID 146509943
1,1-dibutoxyoctane
CID 54557001
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
6-methyl-1,1-dioctoxyheptane
CID 171428766
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
19-[5-(5-bromopentoxy)pentadecyl]heptatriacontane
CID 177291631
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
CID 164551897
16-bromo-1,1-diethoxyhexadecane
CID 88601641
15-[19,19-di(nonoxy)nonadecan-5-yloxy]-1,1-di(nonoxy)nonadecane
CID 175226226
4,4-di(tetradecoxy)butan-1-amine
CID 87630255

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-octoxyheptoxy)octane?
The IUPAC name of 1-(7-bromo-1-octoxyheptoxy)octane (CID 146464261) is 1-(7-bromo-1-octoxyheptoxy)octane.
What is the SMILES notation for 1-(7-bromo-1-octoxyheptoxy)octane?
The canonical SMILES for 1-(7-bromo-1-octoxyheptoxy)octane is CCCCCCCCOC(CCCCCCBr)OCCCCCCCC.
What is the InChIKey of 1-(7-bromo-1-octoxyheptoxy)octane?
The InChIKey is KJELUXJDJCCHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47BrO2/c1-3-5-7-9-13-17-21-25-23(19-15-11-12-16-20-24)26-22-18-14-10-8-6-4-2/h23H,3-22H2,1-2H3.
What are the key properties of 1-(7-bromo-1-octoxyheptoxy)octane?
1-(7-bromo-1-octoxyheptoxy)octane has a molecular weight of 435.53 g/mol, XLogP of 8.41, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-octoxyheptoxy)octane is sourced from PubChem (CID 146464261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).