ethyl 3-but-2-enoxybenzoate

C13H16O3 — CID 57207462

IUPACethyl 3-but-2-enoxybenzoate
SMILESCC=CCOc1cccc(C(=O)OCC)c1
InChIInChI=1S/C13H16O3/c1-3-5-9-16-12-8-6-7-11(10-12)13(14)15-4-2/h3,5-8,10H,4,9H2,1-2H3
InChIKeyHLKUESMJCKWEMV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.82
Rot. Bonds5

About ethyl 3-but-2-enoxybenzoate

ethyl 3-but-2-enoxybenzoate (PubChem CID 57207462) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-but-2-enoxybenzoate.

Molecular Properties

Compound Nameethyl 3-but-2-enoxybenzoate
PubChem CID57207462
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-but-2-enoxybenzoate
SMILESCC=CCOc1cccc(C(=O)OCC)c1
InChIInChI=1S/C13H16O3/c1-3-5-9-16-12-8-6-7-11(10-12)13(14)15-4-2/h3,5-8,10H,4,9H2,1-2H3
InChIKeyHLKUESMJCKWEMV-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-but-2-enyl] 3-(2-methoxyethoxy)benzoate
CID 60568148
diethyl benzene-1,3-dicarboxylate
CID 12491
CID 66714636
CID 66714636
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
but-2-enyl 3-iodobenzoate
CID 76855292
methyl 3-ethoxybenzoate
CID 3267781
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423
ethyl 3-acetylbenzoate
CID 11298463
[(E)-but-2-enyl] benzoate
CID 5352600
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874

Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-2-enoxybenzoate?
The IUPAC name of ethyl 3-but-2-enoxybenzoate (CID 57207462) is ethyl 3-but-2-enoxybenzoate.
What is the SMILES notation for ethyl 3-but-2-enoxybenzoate?
The canonical SMILES for ethyl 3-but-2-enoxybenzoate is CC=CCOc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-but-2-enoxybenzoate?
The InChIKey is HLKUESMJCKWEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-5-9-16-12-8-6-7-11(10-12)13(14)15-4-2/h3,5-8,10H,4,9H2,1-2H3.
What are the key properties of ethyl 3-but-2-enoxybenzoate?
ethyl 3-but-2-enoxybenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-2-enoxybenzoate is sourced from PubChem (CID 57207462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).