2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate

C18H25Br3O3 — CID 58711530

IUPAC2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
SMILESCCCCCCCCc1ccc(OCCOC(=O)C(Br)(Br)Br)cc1
InChIInChI=1S/C18H25Br3O3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)23-13-14-24-17(22)18(19,20)21/h9-12H,2-8,13-14H2,1H3
InChIKeyJTIATDHPLBXQMS-UHFFFAOYSA-N
MW529.11 g/mol
LogP6.35
Rot. Bonds11

About 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate

2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate (PubChem CID 58711530) has the molecular formula C18H25Br3O3 and a molecular weight of 529.11 g/mol. Its IUPAC name is 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate.

Molecular Properties

Compound Name2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
PubChem CID58711530
Molecular FormulaC18H25Br3O3
Molecular Weight529.11 g/mol
Exact Mass525.94
IUPAC Name2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
SMILESCCCCCCCCc1ccc(OCCOC(=O)C(Br)(Br)Br)cc1
InChIInChI=1S/C18H25Br3O3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)23-13-14-24-17(22)18(19,20)21/h9-12H,2-8,13-14H2,1H3
InChIKeyJTIATDHPLBXQMS-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.11
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-hexoxy-4-pentylbenzene
CID 54277450
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
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CID 22965467
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
2-(4-nonylphenoxy)acetamide
CID 54388059
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
2-(4-heptylphenoxy)ethanamine;hydrochloride
CID 164576424
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate?
The IUPAC name of 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate (CID 58711530) is 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate.
What is the SMILES notation for 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate?
The canonical SMILES for 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate is CCCCCCCCc1ccc(OCCOC(=O)C(Br)(Br)Br)cc1.
What is the InChIKey of 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate?
The InChIKey is JTIATDHPLBXQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br3O3/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)23-13-14-24-17(22)18(19,20)21/h9-12H,2-8,13-14H2,1H3.
What are the key properties of 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate?
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate has a molecular weight of 529.11 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate is sourced from PubChem (CID 58711530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).