acetyloxymethyl 2-(3-ethenylphenyl)propanoate

C14H16O4 — CID 58973618

IUPACacetyloxymethyl 2-(3-ethenylphenyl)propanoate
SMILESC=Cc1cccc(C(C)C(=O)OCOC(C)=O)c1
InChIInChI=1S/C14H16O4/c1-4-12-6-5-7-13(8-12)10(2)14(16)18-9-17-11(3)15/h4-8,10H,1,9H2,2-3H3
InChIKeyYPDWQHYSDGBSOB-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.50
Rot. Bonds5

About acetyloxymethyl 2-(3-ethenylphenyl)propanoate

acetyloxymethyl 2-(3-ethenylphenyl)propanoate (PubChem CID 58973618) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is acetyloxymethyl 2-(3-ethenylphenyl)propanoate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(3-ethenylphenyl)propanoate
PubChem CID58973618
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nameacetyloxymethyl 2-(3-ethenylphenyl)propanoate
SMILESC=Cc1cccc(C(C)C(=O)OCOC(C)=O)c1
InChIInChI=1S/C14H16O4/c1-4-12-6-5-7-13(8-12)10(2)14(16)18-9-17-11(3)15/h4-8,10H,1,9H2,2-3H3
InChIKeyYPDWQHYSDGBSOB-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-1-(3-ethenylphenyl)propan-2-one
CID 55291831
(1S)-1-amino-1-(3-ethenylphenyl)propan-2-ol
CID 131152404
1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate
CID 58973689
2-hydroxypropyl 2-(3-aminophenyl)propanoate
CID 106592560
acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate
CID 58973667
ethyl 2-(3-prop-1-en-2-ylphenyl)propanoate
CID 68528619
1-ethenyl-3-(1-phenylethyl)benzene
CID 14750258
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
benzyl 2-(3-prop-2-enylphenyl)propanoate
CID 70399092
3-[(3-ethenylphenyl)-hydroxymethyl]benzamide
CID 118355740
benzaldehyde;1-phenylbut-3-en-1-ol;prop-2-enyl acetate
CID 161019757
N-[cyano-(3-ethenylphenyl)methyl]acetamide
CID 54286727

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(3-ethenylphenyl)propanoate?
The IUPAC name of acetyloxymethyl 2-(3-ethenylphenyl)propanoate (CID 58973618) is acetyloxymethyl 2-(3-ethenylphenyl)propanoate.
What is the SMILES notation for acetyloxymethyl 2-(3-ethenylphenyl)propanoate?
The canonical SMILES for acetyloxymethyl 2-(3-ethenylphenyl)propanoate is C=Cc1cccc(C(C)C(=O)OCOC(C)=O)c1.
What is the InChIKey of acetyloxymethyl 2-(3-ethenylphenyl)propanoate?
The InChIKey is YPDWQHYSDGBSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-12-6-5-7-13(8-12)10(2)14(16)18-9-17-11(3)15/h4-8,10H,1,9H2,2-3H3.
What are the key properties of acetyloxymethyl 2-(3-ethenylphenyl)propanoate?
acetyloxymethyl 2-(3-ethenylphenyl)propanoate has a molecular weight of 248.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(3-ethenylphenyl)propanoate is sourced from PubChem (CID 58973618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).