1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane

C32H65BrO2 — CID 172545087

IUPAC1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane
SMILESCCCCCCCCOCOCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCBr
InChIInChI=1S/C32H65BrO2/c1-8-9-10-11-12-13-19-34-26-35-20-15-17-28(3)22-30(5)24-32(7)25-31(6)23-29(4)21-27(2)16-14-18-33/h27-32H,8-26H2,1-7H3
InChIKeyHLRUYYVOIVALMR-UHFFFAOYSA-N
MW561.77 g/mol
LogP11.06
Rot. Bonds26

About 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane

1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane (PubChem CID 172545087) has the molecular formula C32H65BrO2 and a molecular weight of 561.77 g/mol. Its IUPAC name is 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane.

Molecular Properties

Compound Name1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane
PubChem CID172545087
Molecular FormulaC32H65BrO2
Molecular Weight561.77 g/mol
Exact Mass560.42
IUPAC Name1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane
SMILESCCCCCCCCOCOCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCBr
InChIInChI=1S/C32H65BrO2/c1-8-9-10-11-12-13-19-34-26-35-20-15-17-28(3)22-30(5)24-32(7)25-31(6)23-29(4)21-27(2)16-14-18-33/h27-32H,8-26H2,1-7H3
InChIKeyHLRUYYVOIVALMR-UHFFFAOYSA-N
XLogP11.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 511.06
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

1-(decoxymethoxy)-14-iodo-4,6,8,10,12-pentamethylpentadecane
CID 172545369
4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecan-2-ol
CID 172545315
4,6-dimethyl-9-(nonoxymethoxy)nonan-2-ol
CID 172545168
4,6-dimethyl-9-(pentoxymethoxy)nonan-2-ol
CID 172545297
1-[(6-chloro-4-methylheptoxy)methoxy]nonane
CID 172535231
1-(4-methylheptoxymethoxy)octane
CID 172535111
1-(butoxymethoxy)-8-chloro-4,6-dimethylnonane
CID 172545343
(17-bromo-4,6,8,10,12,14-hexamethylheptadecoxy)methoxymethylbenzene
CID 172545244
8-chloro-4,6-dimethyl-1-(propoxymethoxy)nonane
CID 172545057
magnesium;1-(heptoxymethoxy)-4-methylheptane;iodide
CID 172535246
1-(butoxymethoxy)-6-chloro-4-methylheptane
CID 172535194
1-bromo-4-methyldecane
CID 14069922

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane?
The IUPAC name of 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane (CID 172545087) is 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane.
What is the SMILES notation for 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane?
The canonical SMILES for 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane is CCCCCCCCOCOCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CCCBr.
What is the InChIKey of 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane?
The InChIKey is HLRUYYVOIVALMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H65BrO2/c1-8-9-10-11-12-13-19-34-26-35-20-15-17-28(3)22-30(5)24-32(7)25-31(6)23-29(4)21-27(2)16-14-18-33/h27-32H,8-26H2,1-7H3.
What are the key properties of 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane?
1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane has a molecular weight of 561.77 g/mol, XLogP of 11.06, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,6,8,10,12,14-hexamethyl-17-(octoxymethoxy)heptadecane is sourced from PubChem (CID 172545087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).