ethanol;1-phenylethyl propanoate

C13H20O3 — CID 175279617

IUPACethanol;1-phenylethyl propanoate
SMILESCCC(=O)OC(C)c1ccccc1.CCO
InChIInChI=1S/C11H14O2.C2H6O/c1-3-11(12)13-9(2)10-7-5-4-6-8-10;1-2-3/h4-9H,3H2,1-2H3;3H,2H2,1H3
InChIKeyAGSWYSBJZSZMBK-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.70
Rot. Bonds3

About ethanol;1-phenylethyl propanoate

ethanol;1-phenylethyl propanoate (PubChem CID 175279617) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethanol;1-phenylethyl propanoate.

Molecular Properties

Compound Nameethanol;1-phenylethyl propanoate
PubChem CID175279617
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethanol;1-phenylethyl propanoate
SMILESCCC(=O)OC(C)c1ccccc1.CCO
InChIInChI=1S/C11H14O2.C2H6O/c1-3-11(12)13-9(2)10-7-5-4-6-8-10;1-2-3/h4-9H,3H2,1-2H3;3H,2H2,1H3
InChIKeyAGSWYSBJZSZMBK-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
methane;1-phenylethyl butanoate
CID 175131064
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693551
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
1-(4-formylphenyl)ethyl propanoate
CID 174338308
1-phenylethyl 3-(ethylamino)butanoate
CID 62828023
(2-oxo-1-phenylbutyl) propanoate
CID 102378018
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[phenyl(propanoyloxy)methyl] 2-methylpropanoate
CID 58579244

Frequently Asked Questions

What is the IUPAC name of ethanol;1-phenylethyl propanoate?
The IUPAC name of ethanol;1-phenylethyl propanoate (CID 175279617) is ethanol;1-phenylethyl propanoate.
What is the SMILES notation for ethanol;1-phenylethyl propanoate?
The canonical SMILES for ethanol;1-phenylethyl propanoate is CCC(=O)OC(C)c1ccccc1.CCO.
What is the InChIKey of ethanol;1-phenylethyl propanoate?
The InChIKey is AGSWYSBJZSZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C2H6O/c1-3-11(12)13-9(2)10-7-5-4-6-8-10;1-2-3/h4-9H,3H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;1-phenylethyl propanoate?
ethanol;1-phenylethyl propanoate has a molecular weight of 224.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-phenylethyl propanoate is sourced from PubChem (CID 175279617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).