1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate

C16H20O4 — CID 58973689

IUPAC1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate
SMILESC=CCc1cccc(C(C)C(=O)OC(C)OC(C)=O)c1
InChIInChI=1S/C16H20O4/c1-5-7-14-8-6-9-15(10-14)11(2)16(18)20-13(4)19-12(3)17/h5-6,8-11,13H,1,7H2,2-4H3
InChIKeyUJJHSKVQPHCTNA-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.97
Rot. Bonds6

About 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate

1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate (PubChem CID 58973689) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate.

Molecular Properties

Compound Name1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate
PubChem CID58973689
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate
SMILESC=CCc1cccc(C(C)C(=O)OC(C)OC(C)=O)c1
InChIInChI=1S/C16H20O4/c1-5-7-14-8-6-9-15(10-14)11(2)16(18)20-13(4)19-12(3)17/h5-6,8-11,13H,1,7H2,2-4H3
InChIKeyUJJHSKVQPHCTNA-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(3-prop-2-enylphenyl)propanoate
CID 70399092
1-propanoyloxyethyl 2-(3-ethylphenyl)propanoate
CID 89334043
1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate
CID 141397112
acetyloxymethyl 2-(3-ethenylphenyl)propanoate
CID 58973618
1-[3-(chloromethyl)phenyl]ethyl acetate
CID 140542956
methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate
CID 58152767
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
1-acetyloxyethyl 2-(2-fluoro-4-phenylphenyl)propanoate
CID 13377225
3-prop-2-enylbenzohydrazide
CID 20555786
(2S)-2-[3-(2-methylpropyl)phenyl]propanamide
CID 124743513
methyl 2-[3-[(1-aminocyclopropyl)methyl]phenyl]propanoate
CID 115039579

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate?
The IUPAC name of 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate (CID 58973689) is 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate.
What is the SMILES notation for 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate?
The canonical SMILES for 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate is C=CCc1cccc(C(C)C(=O)OC(C)OC(C)=O)c1.
What is the InChIKey of 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate?
The InChIKey is UJJHSKVQPHCTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-7-14-8-6-9-15(10-14)11(2)16(18)20-13(4)19-12(3)17/h5-6,8-11,13H,1,7H2,2-4H3.
What are the key properties of 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate?
1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate has a molecular weight of 276.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate is sourced from PubChem (CID 58973689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).