6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane

C19H28Br2O3 — CID 159063312

IUPAC6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane
SMILESC.C=CC(=O)OCCCCCCOc1c(Br)cc(Br)cc1C(C)C
InChIInChI=1S/C18H24Br2O3.CH4/c1-4-17(21)22-9-7-5-6-8-10-23-18-15(13(2)3)11-14(19)12-16(18)20;/h4,11-13H,1,5-10H2,2-3H3;1H4
InChIKeyJYSXYXMYKPPAEU-UHFFFAOYSA-N
MW464.24 g/mol
LogP6.64
Rot. Bonds10

About 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane

6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane (PubChem CID 159063312) has the molecular formula C19H28Br2O3 and a molecular weight of 464.24 g/mol. Its IUPAC name is 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane.

Molecular Properties

Compound Name6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane
PubChem CID159063312
Molecular FormulaC19H28Br2O3
Molecular Weight464.24 g/mol
Exact Mass462.04
IUPAC Name6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane
SMILESC.C=CC(=O)OCCCCCCOc1c(Br)cc(Br)cc1C(C)C
InChIInChI=1S/C18H24Br2O3.CH4/c1-4-17(21)22-9-7-5-6-8-10-23-18-15(13(2)3)11-14(19)12-16(18)20;/h4,11-13H,1,5-10H2,2-3H3;1H4
InChIKeyJYSXYXMYKPPAEU-UHFFFAOYSA-N
XLogP6.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.24
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 90240498
manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
CID 100987357
2-(2,4-dibromo-6-butan-2-ylphenoxy)ethyl 2-methylprop-2-enoate
CID 22628637
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
CID 18931805
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane?
The IUPAC name of 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane (CID 159063312) is 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane.
What is the SMILES notation for 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane?
The canonical SMILES for 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane is C.C=CC(=O)OCCCCCCOc1c(Br)cc(Br)cc1C(C)C.
What is the InChIKey of 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane?
The InChIKey is JYSXYXMYKPPAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Br2O3.CH4/c1-4-17(21)22-9-7-5-6-8-10-23-18-15(13(2)3)11-14(19)12-16(18)20;/h4,11-13H,1,5-10H2,2-3H3;1H4.
What are the key properties of 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane?
6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane has a molecular weight of 464.24 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dibromo-6-propan-2-ylphenoxy)hexyl prop-2-enoate;methane is sourced from PubChem (CID 159063312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).