(2-phenoxyacetyl) butanoate

C12H14O4 — CID 91385395

IUPAC(2-phenoxyacetyl) butanoate
SMILESCCCC(=O)OC(=O)COc1ccccc1
InChIInChI=1S/C12H14O4/c1-2-6-11(13)16-12(14)9-15-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyWPWKBZLXLZNXEZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.94
Rot. Bonds5

About (2-phenoxyacetyl) butanoate

(2-phenoxyacetyl) butanoate (PubChem CID 91385395) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2-phenoxyacetyl) butanoate.

Molecular Properties

Compound Name(2-phenoxyacetyl) butanoate
PubChem CID91385395
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2-phenoxyacetyl) butanoate
SMILESCCCC(=O)OC(=O)COc1ccccc1
InChIInChI=1S/C12H14O4/c1-2-6-11(13)16-12(14)9-15-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyWPWKBZLXLZNXEZ-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

phenyl butanoate
CID 20354
(2-phenylacetyl) butanoate
CID 54432060
phenyl butanoate;phenyl propanoate
CID 139490117
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
methyl 2-phenoxyethaneperoxoate
CID 57363881
1-phenoxyhexan-3-one
CID 60797707
propan-2-yl 2-phenoxyacetate
CID 11367560
N'-(2-phenoxyacetyl)propanehydrazide
CID 4508940
carbonochloridic acid;phenyl butanoate
CID 174739979
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796

Frequently Asked Questions

What is the IUPAC name of (2-phenoxyacetyl) butanoate?
The IUPAC name of (2-phenoxyacetyl) butanoate (CID 91385395) is (2-phenoxyacetyl) butanoate.
What is the SMILES notation for (2-phenoxyacetyl) butanoate?
The canonical SMILES for (2-phenoxyacetyl) butanoate is CCCC(=O)OC(=O)COc1ccccc1.
What is the InChIKey of (2-phenoxyacetyl) butanoate?
The InChIKey is WPWKBZLXLZNXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-6-11(13)16-12(14)9-15-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of (2-phenoxyacetyl) butanoate?
(2-phenoxyacetyl) butanoate has a molecular weight of 222.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenoxyacetyl) butanoate is sourced from PubChem (CID 91385395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).