5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid

C14H19BrO3 — CID 83134209

IUPAC5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
SMILESCc1cc(OCCCC(C)(C)C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrO3/c1-10-9-11(5-6-12(10)15)18-8-4-7-14(2,3)13(16)17/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyIVRFREGSQILTHQ-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.03
Rot. Bonds6

About 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid

5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid (PubChem CID 83134209) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
PubChem CID83134209
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
SMILESCc1cc(OCCCC(C)(C)C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrO3/c1-10-9-11(5-6-12(10)15)18-8-4-7-14(2,3)13(16)17/h5-6,9H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyIVRFREGSQILTHQ-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
CID 65248321
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
CID 65260015
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid (CID 83134209) is 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid is Cc1cc(OCCCC(C)(C)C(=O)O)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid?
The InChIKey is IVRFREGSQILTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-10-9-11(5-6-12(10)15)18-8-4-7-14(2,3)13(16)17/h5-6,9H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid?
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid has a molecular weight of 315.21 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 83134209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).