2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid

C14H19BrO3 — CID 70024558

IUPAC2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid
SMILESCC(C)(C)CC(C)(Oc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H19BrO3/c1-13(2,3)9-14(4,12(16)17)18-11-7-5-6-10(15)8-11/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyXKAFOEYCNSLZBJ-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.11
Rot. Bonds4

About 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid

2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid (PubChem CID 70024558) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid.

Molecular Properties

Compound Name2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid
PubChem CID70024558
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid
SMILESCC(C)(C)CC(C)(Oc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H19BrO3/c1-13(2,3)9-14(4,12(16)17)18-11-7-5-6-10(15)8-11/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyXKAFOEYCNSLZBJ-UHFFFAOYSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
1-bromo-3-(1-bromo-2-methylpropan-2-yl)oxybenzene
CID 68762100
1-(3-bromophenoxy)-4,4-dimethylpentan-2-one
CID 71192794
4-hydroxy-2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 68841412
2-(3-bromophenoxy)-2,2-difluoroacetate
CID 162451073
2-(3-acetylphenoxy)-3-methoxy-2-methylpropanoic acid
CID 67452008
3-[2-(3-bromophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 119250044
2-(3-bromophenoxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
CID 159924139
CID 6368102
CID 6368102
1-bromo-3-(2-methylbut-3-yn-2-yloxy)benzene
CID 123898528
3-bromobenzoic acid;ethane
CID 143530590
ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 113369782

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid?
The IUPAC name of 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid (CID 70024558) is 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid.
What is the SMILES notation for 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid?
The canonical SMILES for 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid is CC(C)(C)CC(C)(Oc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid?
The InChIKey is XKAFOEYCNSLZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-13(2,3)9-14(4,12(16)17)18-11-7-5-6-10(15)8-11/h5-8H,9H2,1-4H3,(H,16,17).
What are the key properties of 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid?
2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid has a molecular weight of 315.21 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-2,4,4-trimethylpentanoic acid is sourced from PubChem (CID 70024558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).