ethyl 2-prop-1-enoxybenzoate

C12H14O3 — CID 57040504

IUPACethyl 2-prop-1-enoxybenzoate
SMILESCC=COc1ccccc1C(=O)OCC
InChIInChI=1S/C12H14O3/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2/h3,5-9H,4H2,1-2H3
InChIKeyPWCNSBMEAWUSMF-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.78
Rot. Bonds4

About ethyl 2-prop-1-enoxybenzoate

ethyl 2-prop-1-enoxybenzoate (PubChem CID 57040504) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 2-prop-1-enoxybenzoate.

Molecular Properties

Compound Nameethyl 2-prop-1-enoxybenzoate
PubChem CID57040504
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 2-prop-1-enoxybenzoate
SMILESCC=COc1ccccc1C(=O)OCC
InChIInChI=1S/C12H14O3/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2/h3,5-9H,4H2,1-2H3
InChIKeyPWCNSBMEAWUSMF-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-prop-1-enoxybenzoate?
The IUPAC name of ethyl 2-prop-1-enoxybenzoate (CID 57040504) is ethyl 2-prop-1-enoxybenzoate.
What is the SMILES notation for ethyl 2-prop-1-enoxybenzoate?
The canonical SMILES for ethyl 2-prop-1-enoxybenzoate is CC=COc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-prop-1-enoxybenzoate?
The InChIKey is PWCNSBMEAWUSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2/h3,5-9H,4H2,1-2H3.
What are the key properties of ethyl 2-prop-1-enoxybenzoate?
ethyl 2-prop-1-enoxybenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-1-enoxybenzoate is sourced from PubChem (CID 57040504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).