(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate

C14H16O4 — CID 174350722

IUPAC(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate
SMILESC=Cc1cc(OC(C)=O)c(CC)c(OC(C)=O)c1
InChIInChI=1S/C14H16O4/c1-5-11-7-13(17-9(3)15)12(6-2)14(8-11)18-10(4)16/h5,7-8H,1,6H2,2-4H3
InChIKeyPYEYQUKTOCNBSI-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.74
Rot. Bonds4

About (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate

(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate (PubChem CID 174350722) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate
PubChem CID174350722
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate
SMILESC=Cc1cc(OC(C)=O)c(CC)c(OC(C)=O)c1
InChIInChI=1S/C14H16O4/c1-5-11-7-13(17-9(3)15)12(6-2)14(8-11)18-10(4)16/h5,7-8H,1,6H2,2-4H3
InChIKeyPYEYQUKTOCNBSI-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
(3-acetyloxy-5-ethenyl-2-iodophenyl) acetate;5-ethenyl-2-iodobenzene-1,3-diol
CID 167639033
(4-ethenyl-2-ethoxy-6-iodophenyl) acetate
CID 164549667
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
4-ethenyl-2-ethyl-6-methoxyphenol
CID 175119671
(4-ethyl-3,5-dimethoxyphenyl) prop-2-enoate
CID 18361938
benzene;(2-ethenylphenyl) acetate
CID 175577038
(3-ethenyl-5-propanoyloxyphenyl) propanoate
CID 21433030
[1-(chloromethyl)-4-ethenylnaphthalen-2-yl] acetate
CID 66808309
(2-ethyl-3-propan-2-yloxyphenyl) acetate
CID 151326278
(3-ethenyl-5-propan-2-ylphenyl) acetate
CID 118269326

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate?
The IUPAC name of (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate (CID 174350722) is (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate.
What is the SMILES notation for (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate?
The canonical SMILES for (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate is C=Cc1cc(OC(C)=O)c(CC)c(OC(C)=O)c1.
What is the InChIKey of (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate?
The InChIKey is PYEYQUKTOCNBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-5-11-7-13(17-9(3)15)12(6-2)14(8-11)18-10(4)16/h5,7-8H,1,6H2,2-4H3.
What are the key properties of (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate?
(3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate has a molecular weight of 248.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-ethenyl-2-ethylphenyl) acetate is sourced from PubChem (CID 174350722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).