2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane

C26H48Br2O3 — CID 150900393

IUPAC2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane
SMILESBrCCCCCCCCC1(OC2(CCCCCCCCBr)CCCCO2)CCCCO1
InChIInChI=1S/C26H48Br2O3/c27-21-13-7-3-1-5-9-17-25(19-11-15-23-29-25)31-26(20-12-16-24-30-26)18-10-6-2-4-8-14-22-28/h1-24H2
InChIKeyKZWRPYVVXWVIEJ-UHFFFAOYSA-N
MW568.48 g/mol
LogP9.05
Rot. Bonds18

About 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane

2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane (PubChem CID 150900393) has the molecular formula C26H48Br2O3 and a molecular weight of 568.48 g/mol. Its IUPAC name is 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane.

Molecular Properties

Compound Name2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane
PubChem CID150900393
Molecular FormulaC26H48Br2O3
Molecular Weight568.48 g/mol
Exact Mass566.20
IUPAC Name2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane
SMILESBrCCCCCCCCC1(OC2(CCCCCCCCBr)CCCCO2)CCCCO1
InChIInChI=1S/C26H48Br2O3/c27-21-13-7-3-1-5-9-17-25(19-11-15-23-29-25)31-26(20-12-16-24-30-26)18-10-6-2-4-8-14-22-28/h1-24H2
InChIKeyKZWRPYVVXWVIEJ-UHFFFAOYSA-N
XLogP9.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-2-(2-heptyloxan-2-yl)oxyoxane
CID 141006538
[2-(3-bromopropyl)oxan-2-yl]silane
CID 175443786
azane;sulfuric acid;2-undecyl-2-(2-undecyloxetan-2-yl)oxyoxetane
CID 173007559
2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]-2-[2-[8-[4-(methoxymethoxy)-3,5-bis(methylsulfanyl)phenyl]octyl]oxan-2-yl]oxyoxane
CID 23047219
2-methoxy-2-[5-(methoxymethoxy)pentyl]oxolane
CID 11983660
2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane
CID 68662932
1-(4-bromobutyl)cyclopentan-1-amine
CID 70516124
2-methoxy-2-(methoxymethyl)oxane
CID 45090978
2-(9-bromononyl)-2-ethyl-1,3-dioxolane
CID 10852234
8-bromooctan-1-ol;oxane
CID 174689530
9-bromononan-1-ol;oxane
CID 175312868
2-hexyl-2-methyloxane
CID 67835603

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane?
The IUPAC name of 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane (CID 150900393) is 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane.
What is the SMILES notation for 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane?
The canonical SMILES for 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane is BrCCCCCCCCC1(OC2(CCCCCCCCBr)CCCCO2)CCCCO1.
What is the InChIKey of 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane?
The InChIKey is KZWRPYVVXWVIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48Br2O3/c27-21-13-7-3-1-5-9-17-25(19-11-15-23-29-25)31-26(20-12-16-24-30-26)18-10-6-2-4-8-14-22-28/h1-24H2.
What are the key properties of 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane?
2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane has a molecular weight of 568.48 g/mol, XLogP of 9.05, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromooctyl)-2-[2-(8-bromooctyl)oxan-2-yl]oxyoxane is sourced from PubChem (CID 150900393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).