2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid

C16H23BrO3 — CID 63402865

IUPAC2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(CCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H23BrO3/c1-3-5-10-16(4-2,15(18)19)11-12-20-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyODLFICKWYRXNOV-UHFFFAOYSA-N
MW343.26 g/mol
LogP4.89
Rot. Bonds9

About 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid

2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid (PubChem CID 63402865) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid
PubChem CID63402865
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(CCOc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C16H23BrO3/c1-3-5-10-16(4-2,15(18)19)11-12-20-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,18,19)
InChIKeyODLFICKWYRXNOV-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-2-ethylnonanoic acid
CID 57042574
2-[4-(4-bromophenoxy)butanoylamino]-2-methylbutanoic acid
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2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402487
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
CID 87969329
CID 87969329
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
1-(4-bromophenoxy)hexan-2-one
CID 162197301
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
4-(4-bromophenoxy)-2,2-diethylbutan-1-amine
CID 55106538
2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
CID 175669821
2-[2-(4-bromophenoxy)ethyl-ethylamino]-2-methylpropanoic acid
CID 62821363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid (CID 63402865) is 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid is CCCCC(CC)(CCOc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid?
The InChIKey is ODLFICKWYRXNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-3-5-10-16(4-2,15(18)19)11-12-20-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid?
2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid has a molecular weight of 343.26 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid is sourced from PubChem (CID 63402865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).