[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate

C14H16O5 — CID 6537101

IUPAC[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate
SMILESCOc1cc(/C=C/COC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C14H16O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h4-7,9H,8H2,1-3H3/b5-4+
InChIKeyKCODNVFFXXYJPA-SNAWJCMRSA-N
MW264.28 g/mol
LogP2.20
Rot. Bonds5

About [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate

[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate (PubChem CID 6537101) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate
PubChem CID6537101
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate
SMILESCOc1cc(/C=C/COC(C)=O)ccc1OC(C)=O
InChIInChI=1S/C14H16O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h4-7,9H,8H2,1-3H3/b5-4+
InChIKeyKCODNVFFXXYJPA-SNAWJCMRSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate (CID 6537101) is [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate is COc1cc(/C=C/COC(C)=O)ccc1OC(C)=O.
What is the InChIKey of [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate?
The InChIKey is KCODNVFFXXYJPA-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16O5/c1-10(15)18-8-4-5-12-6-7-13(19-11(2)16)14(9-12)17-3/h4-7,9H,8H2,1-3H3/b5-4+.
What are the key properties of [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate?
[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate has a molecular weight of 264.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] acetate is sourced from PubChem (CID 6537101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).