4-chloro-2-methyl-4-phenoxybutanoic acid

C11H13ClO3 — CID 70522058

IUPAC4-chloro-2-methyl-4-phenoxybutanoic acid
SMILESCC(CC(Cl)Oc1ccccc1)C(=O)O
InChIInChI=1S/C11H13ClO3/c1-8(11(13)14)7-10(12)15-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)
InChIKeyYXRRNFUSKLYOPT-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.74
Rot. Bonds5

About 4-chloro-2-methyl-4-phenoxybutanoic acid

4-chloro-2-methyl-4-phenoxybutanoic acid (PubChem CID 70522058) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is 4-chloro-2-methyl-4-phenoxybutanoic acid.

Molecular Properties

Compound Name4-chloro-2-methyl-4-phenoxybutanoic acid
PubChem CID70522058
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Name4-chloro-2-methyl-4-phenoxybutanoic acid
SMILESCC(CC(Cl)Oc1ccccc1)C(=O)O
InChIInChI=1S/C11H13ClO3/c1-8(11(13)14)7-10(12)15-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)
InChIKeyYXRRNFUSKLYOPT-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.74
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

3-chloro-3-phenoxypropanoic acid
CID 91230963
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-methyl-3-(2-phenoxybutanoylamino)propanoic acid
CID 62676386
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
4-hydroxy-2-methyl-5-phenylpentanoic acid
CID 57472998
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
chloroform;1-phenoxyethanol
CID 160851082
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
2-methyl-3-[methyl(2-phenoxypropylcarbamoyl)amino]propanoic acid
CID 122002162
2-methyl-4-(phenoxycarbonylamino)butanoic acid
CID 80540498

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-4-phenoxybutanoic acid?
The IUPAC name of 4-chloro-2-methyl-4-phenoxybutanoic acid (CID 70522058) is 4-chloro-2-methyl-4-phenoxybutanoic acid.
What is the SMILES notation for 4-chloro-2-methyl-4-phenoxybutanoic acid?
The canonical SMILES for 4-chloro-2-methyl-4-phenoxybutanoic acid is CC(CC(Cl)Oc1ccccc1)C(=O)O.
What is the InChIKey of 4-chloro-2-methyl-4-phenoxybutanoic acid?
The InChIKey is YXRRNFUSKLYOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-8(11(13)14)7-10(12)15-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14).
What are the key properties of 4-chloro-2-methyl-4-phenoxybutanoic acid?
4-chloro-2-methyl-4-phenoxybutanoic acid has a molecular weight of 228.68 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-4-phenoxybutanoic acid is sourced from PubChem (CID 70522058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).