Eugenyl Acetate

C12H14O3 — CID 7136

IUPAC(2-methoxy-4-prop-2-enylphenyl) acetate
SMILESCC(=O)OC1=C(C=C(C=C1)CC=C)OC
InChIInChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
InChIKeySCCDQYPEOIRVGX-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.30
Rot. Bonds5

About Eugenyl Acetate

Eugenyl Acetate (PubChem CID 7136) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) acetate.

Molecular Properties

Compound NameEugenyl Acetate
PubChem CID7136
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) acetate
SMILESCC(=O)OC1=C(C=C(C=C1)CC=C)OC
InChIInChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3
InChIKeySCCDQYPEOIRVGX-UHFFFAOYSA-N
XLogP2.30
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity225

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Eugenol
CID 3314
Ferulic Acid
CID 445858
Methyleugenol
CID 7127
4-Propylguaiacol
CID 17739
4-Methylphenyl acetate
CID 8797
Isoferulic Acid
CID 736186
Eugenyl benzoate
CID 62362
4-Ethylguaiacol
CID 62465
Methylisoeugenol
CID 637776
Methyl Ferulate
CID 5357283
1'-Acetoxychavicol Acetate
CID 119104
Isoeugenyl methyl ether
CID 1549045

Frequently Asked Questions

What is the IUPAC name of Eugenyl Acetate?
The IUPAC name of Eugenyl Acetate (CID 7136) is (2-methoxy-4-prop-2-enylphenyl) acetate.
What is the SMILES notation for Eugenyl Acetate?
The canonical SMILES for Eugenyl Acetate is CC(=O)OC1=C(C=C(C=C1)CC=C)OC.
What is the InChIKey of Eugenyl Acetate?
The InChIKey is SCCDQYPEOIRVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3.
What are the key properties of Eugenyl Acetate?
Eugenyl Acetate has a molecular weight of 206.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Eugenyl Acetate is sourced from PubChem (CID 7136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).