propyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C13H16O3 — CID 5385641

IUPACpropyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C13H16O3/c1-3-10-16-13(14)9-6-11-4-7-12(15-2)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+
InChIKeyWZXKPNYMUZGZIA-RMKNXTFCSA-N
MW220.27 g/mol
LogP2.66
Rot. Bonds5

About propyl (E)-3-(4-methoxyphenyl)prop-2-enoate

propyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 5385641) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is propyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID5385641
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namepropyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C13H16O3/c1-3-10-16-13(14)9-6-11-4-7-12(15-2)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+
InChIKeyWZXKPNYMUZGZIA-RMKNXTFCSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of propyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 5385641) is propyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for propyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for propyl (E)-3-(4-methoxyphenyl)prop-2-enoate is CCCOC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of propyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is WZXKPNYMUZGZIA-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-10-16-13(14)9-6-11-4-7-12(15-2)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+.
What are the key properties of propyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
propyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5385641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).