4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid

C12H15ClO3 — CID 21493879

IUPAC4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid
SMILESCC(CCOc1ccc(CCl)cc1)C(=O)O
InChIInChI=1S/C12H15ClO3/c1-9(12(14)15)6-7-16-11-4-2-10(8-13)3-5-11/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyHRVYXZSMCJRQEB-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.91
Rot. Bonds6

About 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid

4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid (PubChem CID 21493879) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid
PubChem CID21493879
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid
SMILESCC(CCOc1ccc(CCl)cc1)C(=O)O
InChIInChI=1S/C12H15ClO3/c1-9(12(14)15)6-7-16-11-4-2-10(8-13)3-5-11/h2-5,9H,6-8H2,1H3,(H,14,15)
InChIKeyHRVYXZSMCJRQEB-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
8-(4-methoxyphenoxy)-2-methyloctanoic acid
CID 10221340
8-(4-hydroxyphenoxy)-2-methyloctanoic acid
CID 10220978
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
3-[4-(2-methoxyethyl)phenoxy]-2-methylpropanoic acid
CID 43538057
(2S)-4-[4-(2-carboxyethylcarbamoyl)phenoxy]-2-methylbutanoic acid
CID 162957734
1-[4-(chloromethyl)phenoxy]propan-2-ol
CID 134374781
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
CID 142267694
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid?
The IUPAC name of 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid (CID 21493879) is 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid?
The canonical SMILES for 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid is CC(CCOc1ccc(CCl)cc1)C(=O)O.
What is the InChIKey of 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid?
The InChIKey is HRVYXZSMCJRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-9(12(14)15)6-7-16-11-4-2-10(8-13)3-5-11/h2-5,9H,6-8H2,1H3,(H,14,15).
What are the key properties of 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid?
4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid has a molecular weight of 242.70 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 21493879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).