2-phenoxyacetic acid;phenyl acetate

C16H16O5 — CID 160680696

IUPAC2-phenoxyacetic acid;phenyl acetate
SMILESCC(=O)Oc1ccccc1.O=C(O)COc1ccccc1
InChIInChI=1S/C8H8O3.C8H8O2/c9-8(10)6-11-7-4-2-1-3-5-7;1-7(9)10-8-5-3-2-4-6-8/h1-5H,6H2,(H,9,10);2-6H,1H3
InChIKeyROCHPOOKGJWUMB-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.76
Rot. Bonds4

About 2-phenoxyacetic acid;phenyl acetate

2-phenoxyacetic acid;phenyl acetate (PubChem CID 160680696) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-phenoxyacetic acid;phenyl acetate.

Molecular Properties

Compound Name2-phenoxyacetic acid;phenyl acetate
PubChem CID160680696
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2-phenoxyacetic acid;phenyl acetate
SMILESCC(=O)Oc1ccccc1.O=C(O)COc1ccccc1
InChIInChI=1S/C8H8O3.C8H8O2/c9-8(10)6-11-7-4-2-1-3-5-7;1-7(9)10-8-5-3-2-4-6-8/h1-5H,6H2,(H,9,10);2-6H,1H3
InChIKeyROCHPOOKGJWUMB-UHFFFAOYSA-N
XLogP2.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;2-phenoxyacetic acid
CID 157255542
2-phenoxyacetic acid;titanium
CID 174896747
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
phenyl acetate;hydroiodide
CID 172788123
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
naphthalene;2-phenoxyacetic acid
CID 175275275
lithium;hydride;phenyl acetate
CID 173276859
sodium;hydride;phenyl acetate
CID 159991718
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324
phenyl acetate;propan-1-ol
CID 70298210
azane;ethanol;mercury;phenyl acetate
CID 70517650

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyacetic acid;phenyl acetate?
The IUPAC name of 2-phenoxyacetic acid;phenyl acetate (CID 160680696) is 2-phenoxyacetic acid;phenyl acetate.
What is the SMILES notation for 2-phenoxyacetic acid;phenyl acetate?
The canonical SMILES for 2-phenoxyacetic acid;phenyl acetate is CC(=O)Oc1ccccc1.O=C(O)COc1ccccc1.
What is the InChIKey of 2-phenoxyacetic acid;phenyl acetate?
The InChIKey is ROCHPOOKGJWUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C8H8O2/c9-8(10)6-11-7-4-2-1-3-5-7;1-7(9)10-8-5-3-2-4-6-8/h1-5H,6H2,(H,9,10);2-6H,1H3.
What are the key properties of 2-phenoxyacetic acid;phenyl acetate?
2-phenoxyacetic acid;phenyl acetate has a molecular weight of 288.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyacetic acid;phenyl acetate is sourced from PubChem (CID 160680696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).