(17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene

C31H55BrO2 — CID 172545244

IUPAC(17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene
SMILESCC(CCCBr)CC(C)CC(C)CC(C)CC(C)CC(C)CCCOCOCc1ccccc1
InChIInChI=1S/C31H55BrO2/c1-25(12-10-16-32)18-27(3)20-29(5)22-30(6)21-28(4)19-26(2)13-11-17-33-24-34-23-31-14-8-7-9-15-31/h7-9,14-15,25-30H,10-13,16-24H2,1-6H3
InChIKeyDLTBJYYQTGCEQJ-UHFFFAOYSA-N
MW539.68 g/mol
LogP9.90
Rot. Bonds21

About (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene

(17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene (PubChem CID 172545244) has the molecular formula C31H55BrO2 and a molecular weight of 539.68 g/mol. Its IUPAC name is (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene.

Molecular Properties

Compound Name(17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene
PubChem CID172545244
Molecular FormulaC31H55BrO2
Molecular Weight539.68 g/mol
Exact Mass538.34
IUPAC Name(17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene
SMILESCC(CCCBr)CC(C)CC(C)CC(C)CC(C)CC(C)CCCOCOCc1ccccc1
InChIInChI=1S/C31H55BrO2/c1-25(12-10-16-32)18-27(3)20-29(5)22-30(6)21-28(4)19-26(2)13-11-17-33-24-34-23-31-14-8-7-9-15-31/h7-9,14-15,25-30H,10-13,16-24H2,1-6H3
InChIKeyDLTBJYYQTGCEQJ-UHFFFAOYSA-N
XLogP9.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 59.90
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

[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
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
2-(6-bromohexan-2-yloxy)ethoxymethylbenzene
CID 91560056
lithium pentoxymethoxymethylbenzene
CID 172535131
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
(4-chloro-6-methylheptoxy)methylbenzene
CID 130537115

Frequently Asked Questions

What is the IUPAC name of (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene?
The IUPAC name of (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene (CID 172545244) is (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene.
What is the SMILES notation for (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene?
The canonical SMILES for (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene is CC(CCCBr)CC(C)CC(C)CC(C)CC(C)CC(C)CCCOCOCc1ccccc1.
What is the InChIKey of (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene?
The InChIKey is DLTBJYYQTGCEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55BrO2/c1-25(12-10-16-32)18-27(3)20-29(5)22-30(6)21-28(4)19-26(2)13-11-17-33-24-34-23-31-14-8-7-9-15-31/h7-9,14-15,25-30H,10-13,16-24H2,1-6H3.
What are the key properties of (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene?
(17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene has a molecular weight of 539.68 g/mol, XLogP of 9.90, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene is sourced from PubChem (CID 172545244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).