10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate

C17H28Br6O2 — CID 71387937

IUPAC10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate
SMILESCC(Br)C(Br)C(Br)C(Br)C(=O)OCCCCCCCCCC(Br)CBr
InChIInChI=1S/C17H28Br6O2/c1-12(19)14(21)15(22)16(23)17(24)25-10-8-6-4-2-3-5-7-9-13(20)11-18/h12-16H,2-11H2,1H3
InChIKeyVKVJQVQNDXPLER-UHFFFAOYSA-N
MW743.83 g/mol
LogP7.88
Rot. Bonds15

About 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate

10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate (PubChem CID 71387937) has the molecular formula C17H28Br6O2 and a molecular weight of 743.83 g/mol. Its IUPAC name is 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate.

Molecular Properties

Compound Name10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate
PubChem CID71387937
Molecular FormulaC17H28Br6O2
Molecular Weight743.83 g/mol
Exact Mass737.72
IUPAC Name10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate
SMILESCC(Br)C(Br)C(Br)C(Br)C(=O)OCCCCCCCCCC(Br)CBr
InChIInChI=1S/C17H28Br6O2/c1-12(19)14(21)15(22)16(23)17(24)25-10-8-6-4-2-3-5-7-9-13(20)11-18/h12-16H,2-11H2,1H3
InChIKeyVKVJQVQNDXPLER-UHFFFAOYSA-N
XLogP7.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.83
LogP ≤ 57.88
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'}

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Related Compounds

4,5-dibromopentyl acetate
CID 57456804
tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate
CID 87772934
6-methylheptyl acetate
CID 175958030
octyl 2-bromododecanoate
CID 146451299
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
3-(2-bromopropanoyloxy)propyl 2-bromopropanoate
CID 87557044
bromo 2,3,4,5,18-pentabromo-16-methyloctadecanoate
CID 174438737
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
dihexyl 2-bromo-3-fluorobutanedioate
CID 5271582
dodecyl 2-methyltetradecanoate
CID 88541423

Frequently Asked Questions

What is the IUPAC name of 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate?
The IUPAC name of 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate (CID 71387937) is 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate.
What is the SMILES notation for 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate?
The canonical SMILES for 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate is CC(Br)C(Br)C(Br)C(Br)C(=O)OCCCCCCCCCC(Br)CBr.
What is the InChIKey of 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate?
The InChIKey is VKVJQVQNDXPLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Br6O2/c1-12(19)14(21)15(22)16(23)17(24)25-10-8-6-4-2-3-5-7-9-13(20)11-18/h12-16H,2-11H2,1H3.
What are the key properties of 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate?
10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate has a molecular weight of 743.83 g/mol, XLogP of 7.88, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dibromoundecyl 2,3,4,5-tetrabromohexanoate is sourced from PubChem (CID 71387937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).