1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane

C30H60Br2O3 — CID 176548986

IUPAC1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane
SMILESCCCC(C)CCCC(OCCCCCCBr)OC(CCCC(C)CCC)OCCCCCCBr
InChIInChI=1S/C30H60Br2O3/c1-5-17-27(3)19-15-21-29(33-25-13-9-7-11-23-31)35-30(22-16-20-28(4)18-6-2)34-26-14-10-8-12-24-32/h27-30H,5-26H2,1-4H3
InChIKeyYCAUPQHDQQKTJO-UHFFFAOYSA-N
MW628.62 g/mol
LogP10.81
Rot. Bonds28

About 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane

1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane (PubChem CID 176548986) has the molecular formula C30H60Br2O3 and a molecular weight of 628.62 g/mol. Its IUPAC name is 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane.

Molecular Properties

Compound Name1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane
PubChem CID176548986
Molecular FormulaC30H60Br2O3
Molecular Weight628.62 g/mol
Exact Mass626.29
IUPAC Name1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane
SMILESCCCC(C)CCCC(OCCCCCCBr)OC(CCCC(C)CCC)OCCCCCCBr
InChIInChI=1S/C30H60Br2O3/c1-5-17-27(3)19-15-21-29(33-25-13-9-7-11-23-31)35-30(22-16-20-28(4)18-6-2)34-26-14-10-8-12-24-32/h27-30H,5-26H2,1-4H3
InChIKeyYCAUPQHDQQKTJO-UHFFFAOYSA-N
XLogP10.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.62
LogP ≤ 510.81
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromohexoxy)-5-methyloctan-1-ol
CID 170743243
6-iodo-1-[1-[1-(6-iododecoxy)-5-methyloctoxy]-5-methyloctoxy]decane
CID 176549006
8-[1-[1-(6-hydroxyoctoxy)-5-methyloctoxy]-5-methyloctoxy]octan-3-ol
CID 176549001
11-bromo-1-(11-bromo-1-hexoxy-5,7,9-trimethyldodecoxy)-1-hexoxy-5,7,9-trimethyldodecane
CID 176549199
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
10-bromo-1,1-di(nonoxy)decane
CID 146509943
(4R)-1-bromo-4-methylheptane
CID 101151528
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
13-bromo-1-(13-bromo-5,7,9,11-tetramethyl-1-propoxytetradecoxy)-5,7,9,11-tetramethyl-1-propoxytetradecane
CID 176549097
18-hexoxy-18-(1-hexoxy-17-hydroxy-5,7,9,11,13,15-hexamethyloctadecoxy)-4,6,8,10,12,14-hexamethyloctadecan-2-ol
CID 176549204
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane?
The IUPAC name of 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane (CID 176548986) is 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane.
What is the SMILES notation for 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane?
The canonical SMILES for 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane is CCCC(C)CCCC(OCCCCCCBr)OC(CCCC(C)CCC)OCCCCCCBr.
What is the InChIKey of 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane?
The InChIKey is YCAUPQHDQQKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60Br2O3/c1-5-17-27(3)19-15-21-29(33-25-13-9-7-11-23-31)35-30(22-16-20-28(4)18-6-2)34-26-14-10-8-12-24-32/h27-30H,5-26H2,1-4H3.
What are the key properties of 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane?
1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane has a molecular weight of 628.62 g/mol, XLogP of 10.81, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexoxy)-1-[1-(6-bromohexoxy)-5-methyloctoxy]-5-methyloctane is sourced from PubChem (CID 176548986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).