(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate

C15H18O4 — CID 10730185

IUPAC(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate
SMILESC=Cc1ccc(OC(=O)C(C)(C)C)cc1OC(C)=O
InChIInChI=1S/C15H18O4/c1-6-11-7-8-12(9-13(11)18-10(2)16)19-14(17)15(3,4)5/h6-9H,1H2,2-5H3
InChIKeyAYEWMYZBIDQNAL-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.21
Rot. Bonds3

About (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate

(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate (PubChem CID 10730185) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate
PubChem CID10730185
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate
SMILESC=Cc1ccc(OC(=O)C(C)(C)C)cc1OC(C)=O
InChIInChI=1S/C15H18O4/c1-6-11-7-8-12(9-13(11)18-10(2)16)19-14(17)15(3,4)5/h6-9H,1H2,2-5H3
InChIKeyAYEWMYZBIDQNAL-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate (CID 10730185) is (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate is C=Cc1ccc(OC(=O)C(C)(C)C)cc1OC(C)=O.
What is the InChIKey of (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate?
The InChIKey is AYEWMYZBIDQNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-6-11-7-8-12(9-13(11)18-10(2)16)19-14(17)15(3,4)5/h6-9H,1H2,2-5H3.
What are the key properties of (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate?
(3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate has a molecular weight of 262.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-ethenylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 10730185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).