propan-2-yl 4-phenoxybutanoate

C13H18O3 — CID 71627864

IUPACpropan-2-yl 4-phenoxybutanoate
SMILESCC(C)OC(=O)CCCOc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(2)16-13(14)9-6-10-15-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyJYEHCEVBSIHJFP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.80
Rot. Bonds6

About propan-2-yl 4-phenoxybutanoate

propan-2-yl 4-phenoxybutanoate (PubChem CID 71627864) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is propan-2-yl 4-phenoxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-phenoxybutanoate
PubChem CID71627864
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepropan-2-yl 4-phenoxybutanoate
SMILESCC(C)OC(=O)CCCOc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(2)16-13(14)9-6-10-15-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyJYEHCEVBSIHJFP-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-phenoxyacetate
CID 11367560
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
phenyl 5-phenoxypentanoate
CID 54534861
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate
CID 111005723
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46810368
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide
CID 111005722
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-phenoxybutanoate?
The IUPAC name of propan-2-yl 4-phenoxybutanoate (CID 71627864) is propan-2-yl 4-phenoxybutanoate.
What is the SMILES notation for propan-2-yl 4-phenoxybutanoate?
The canonical SMILES for propan-2-yl 4-phenoxybutanoate is CC(C)OC(=O)CCCOc1ccccc1.
What is the InChIKey of propan-2-yl 4-phenoxybutanoate?
The InChIKey is JYEHCEVBSIHJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-11(2)16-13(14)9-6-10-15-12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of propan-2-yl 4-phenoxybutanoate?
propan-2-yl 4-phenoxybutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-phenoxybutanoate is sourced from PubChem (CID 71627864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).