4-phenoxybutanoic acid

C10H12O3 — CID 22741

IUPAC4-phenoxybutanoic acid
SMILESO=C(O)CCCOc1ccccc1
InChIInChI=1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyYKYVPFIBWVQZCE-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.93
Rot. Bonds5

About 4-phenoxybutanoic acid

4-phenoxybutanoic acid (PubChem CID 22741) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-phenoxybutanoic acid.

Molecular Properties

Compound Name4-phenoxybutanoic acid
PubChem CID22741
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-phenoxybutanoic acid
SMILESO=C(O)CCCOc1ccccc1
InChIInChI=1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyYKYVPFIBWVQZCE-UHFFFAOYSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.93
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

Phenoxyethanol
CID 31236
Phenyl acetate
CID 31229
Phenoxyacetic Acid
CID 19188
4-Ethoxyphenol
CID 12150
2-(4-Methoxyphenoxy)propanoic acid
CID 151199
Phenoxyethyl isobutyrate
CID 61005
Allyl phenoxyacetate
CID 24117
Phenoxyethyl propionate
CID 31954
Phenoxyethyl acrylate
CID 39485
4-Hydroxyphenyl acetate
CID 96009
4-Hexyloxyphenol
CID 29354
2-(2-Phenoxyethoxy)ethanol
CID 7715

Frequently Asked Questions

What is the IUPAC name of 4-phenoxybutanoic acid?
The IUPAC name of 4-phenoxybutanoic acid (CID 22741) is 4-phenoxybutanoic acid.
What is the SMILES notation for 4-phenoxybutanoic acid?
The canonical SMILES for 4-phenoxybutanoic acid is O=C(O)CCCOc1ccccc1.
What is the InChIKey of 4-phenoxybutanoic acid?
The InChIKey is YKYVPFIBWVQZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12).
What are the key properties of 4-phenoxybutanoic acid?
4-phenoxybutanoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxybutanoic acid is sourced from PubChem (CID 22741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).