[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate

C19H26BrIO3 — CID 171076997

IUPAC[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
SMILESCC(=O)OCC(C)(C)CCCC(C)(C(=O)CBr)c1cccc(I)c1
InChIInChI=1S/C19H26BrIO3/c1-14(22)24-13-18(2,3)9-6-10-19(4,17(23)12-20)15-7-5-8-16(21)11-15/h5,7-8,11H,6,9-10,12-13H2,1-4H3
InChIKeySRKVPNUOKIUBTG-UHFFFAOYSA-N
MW509.22 g/mol
LogP5.27
Rot. Bonds9

About [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate

[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate (PubChem CID 171076997) has the molecular formula C19H26BrIO3 and a molecular weight of 509.22 g/mol. Its IUPAC name is [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate.

Molecular Properties

Compound Name[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
PubChem CID171076997
Molecular FormulaC19H26BrIO3
Molecular Weight509.22 g/mol
Exact Mass508.01
IUPAC Name[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate
SMILESCC(=O)OCC(C)(C)CCCC(C)(C(=O)CBr)c1cccc(I)c1
InChIInChI=1S/C19H26BrIO3/c1-14(22)24-13-18(2,3)9-6-10-19(4,17(23)12-20)15-7-5-8-16(21)11-15/h5,7-8,11H,6,9-10,12-13H2,1-4H3
InChIKeySRKVPNUOKIUBTG-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.22
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-7-(3-iodophenyl)-2,2,7-trimethyl-8-oxononanenitrile
CID 171078454
(2R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(3-iodophenyl)-2,7,7-trimethyloctanoic acid
CID 171078820
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
CID 171078353
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-(3-iodophenyl)-2,6,6-trimethylheptanoate
CID 171077016
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
2-(3-iodophenyl)-8-methoxy-2,7,7-trimethyl-8-oxooctanoic acid
CID 174251344
2-(3-iodophenyl)-4-(2-isocyanopropan-2-yloxy)-2-methylbutanoic acid
CID 176798860
benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate
CID 171076338
[1-(3-iodophenyl)-1-methoxypropyl] carbamate
CID 175407209
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
2-(3-iodophenyl)-2,5,5-trimethylnon-8-ynoic acid
CID 176852604

Frequently Asked Questions

What is the IUPAC name of [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate?
The IUPAC name of [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate (CID 171076997) is [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate.
What is the SMILES notation for [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate?
The canonical SMILES for [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate is CC(=O)OCC(C)(C)CCCC(C)(C(=O)CBr)c1cccc(I)c1.
What is the InChIKey of [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate?
The InChIKey is SRKVPNUOKIUBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrIO3/c1-14(22)24-13-18(2,3)9-6-10-19(4,17(23)12-20)15-7-5-8-16(21)11-15/h5,7-8,11H,6,9-10,12-13H2,1-4H3.
What are the key properties of [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate?
[8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate has a molecular weight of 509.22 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-bromo-6-(3-iodophenyl)-2,2,6-trimethyl-7-oxooctyl] acetate is sourced from PubChem (CID 171076997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).